Trichloroacetonitrile 三氯乙腈

CAS 545-06-2 MFCD00001842

化学结构图

545-06-2
SMILES: N#CC(Cl)(Cl)Cl

化学属性

Mol. FormulaC2Cl3N
Mol. Weight144
Refractive index1.4380 to 1.4420
Boiling Point83-84
Density1.44
Melting Point-42
TSCAYes
Vapor Pressure58 mmHg ( 20 °C)
Solubility不溶于水。
Flash Point195°C(lit.)
Stability催泪; 对空气敏感
pH:A

别名和识别编码

Chemical NameTrichloroacetonitrile
CAS Number545-06-2
PubChem Substance ID11011
EC Number208-885-7
Beilstein Registry Number605572
MDL NumberMFCD00001842
Reaxys-RN605572
Merck Number9628
Synonym 2,2,2-Trichloroacetonitrile CCl3CN Chlorocyanohydrin Cyanotrichlormethan Cyanotrichloromethane Cyanotrichloromethane; Trichloromethyl cyanide Nitrile trichloracetique TRIBROMOACETONITRILE TRICHLOROACETONITRILE TRICHLOROACETONITRILE, 1000MG, NEAT Trichlor-acetonitril Trichloracetonitril Trichloressigsäurenitril Trichlormethylkyanid Trichloro acetonitrile Trichloroacetonitrile Trichloroacetonitrile,97% Trichlorocyanomethane Trichloroethanenitrile Trichloromethyl cyanide Trichloromethylnitrile Trichlouracetonitril Trichlroacetonitrile Tritox acetonitrile, trichloro- acetonitrile,trichloro- {uni_ham
Alfabeta NameTRICHLOROACETONITRILE
Chemical Name Translation三氯乙腈
Wiswesser Line NotationNCXGGG
LabNetwork Molecule IDLN00008065
InChIInChI=1S/C2Cl3N/c3-2(4,5)1-6
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分类

  • {SNA} Alphabetical Index of Analytical Standards, Chemical Class, Alpha Sort, Analytical Standards, Analytical/Chromatography, Chloro, Chromatography, Environmental Standards, Halogenated, Nitriles, T,
  • {SNA} Building Blocks, C1 to C5, Carbohydrate Chemistry, Chemical Biology, Chemical Synthesis, Cyanides/Nitriles, Glycosylating Reagents, Nitrogen Compounds, Organic Building Blocks
  • {SNA} Building Blocks, C1 to C5, Chemical Synthesis, Cyanides/Nitriles, Nitrogen Compounds, Organic Building Blocks

产品应用

  • 用作杀虫剂。

相关文献及参考

  • In the presence of a base, e.g DBU, reacts with alcohols to form trichloroacetimidates, which are a useful means of protection, readily cleaved by TsOH/MeOH, DBU/MeOH or Zn/NH4Cl: Synlett, 753(1999). These imidates are activated towards displacement by nucleophiles. Glycosyl imidates, formed in the presence of a base such as K2CO3 or DBU, are widely applied as glycosyl donors in oligosaccharide synthesis. Reaction with the free OH of the glycosyl acceptor occurs under mild conditions, promoted by a Lewis acid, e.g. BF3 etherate or TMS-OTf, to form, respectively, either the ß- or ɑ-glycoside as the major product: Angew. Chem. Int. Ed., 25, 212 (1986). For reviews, see: Chem. Rev., 93, 1503 (1993); Adv. Carbohydr. Chem. Biochem., 50, 21 (1994); Contemp. Org. Synth., 3, 173 (1996). The imidates of allylic alcohols, prepared using NaH, or, more conveniently, KOH under phase-transfer conditions: Tetrahedron Lett., 37, 1481 (1996), undergo a [3,3]-sigmatropic rearrangement to derivatives of allylamines: J. Am. Chem. Soc., 96, 597 (1974); 98, 2901 (1976). For an example, see: O
  • For a review of the chemistry of trichloroacetonitrile, see: Heterocycles, 43, 1083 (1996).
  • The combination with PPh3 is superior to the popular CCl4-PPh3 system for conversion of carboxylic acids to acyl chlorides: Tetrahedron Lett., 40, 5323 (1999). It also converts allylic alcohols to the corresponding chlorides: Russ. J. Org. Chem., 31, 1019 (1995).
  • Reacts with hydrogen peroxide, to give, in situ, peroxytrichloroacetamidic acid, a reagent for the epoxidation of alkenes under essentially neutral conditions: J. Org. Chem., 48, 888 (1983).
  • Merck 14 ,9628
  • Merck:14,9628 Beilstein:2,212
  • In the presence of a base, e.g DBU, reacts with alcohols to form trichloroacetimidates, which are a useful means of protection, readily cleaved by TsOH/MeOH, DBU/MeOH or Zn/NH4Cl: Synlett, 753(1999). These imidates are activated towards displac
  • Merck:14,9628

安全信息

GHS Symbol
WGK Germany3
Hazard statements
  • H301 Toxic if swallowed 吞食有毒
  • H301+H311+H331
  • H301+H331
  • H311 Toxic in contact with skin 皮肤接触中毒
  • H318 Causes serious eye damage 严重伤害眼睛
  • H331 Toxic if inhaled 吸入中毒
  • H411 Toxictoaquaticlifewithlonglastingeffects 对水生生物有毒性并具有长期影响。
Personal Protective Equipment Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Hazard Codes 6.1 T,N
RTECSAM2450000
Precautionary statements
  • P101 If medical advice is needed,have product container or label at hand. 如果你想要医药方面的建议，记得随手带上药瓶和标签
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P281 Use personal protective equipment as required. 使用所需的个人防护装备。
  • P301+P310
  • P301+P310+P330
  • P301+P312
  • P302+P350
  • P302+P352
  • P302+P352+P312+P362+P364
  • P304+P340
  • P304+P340+P311
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P308+P313
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P311 Call a POISON CENTER or doctor/physician. 呼叫解毒中心或医生/医师。
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P314 Get medical advice/attention if you feel unwell. 获取医疗咨询/就医，如果你觉得不舒服
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P337+P313
  • P361 Remove/Take off immediately all contaminated clothing. 立即去除/脱掉所有被污染的衣服。
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
  • P391 Collect spillage. Hazardous to the aquatic environment 收集对水环境有危害的泄漏物。
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Safety Statements
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
  • S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中，参考特别指示/安全收据说明书；
Risk Statements
  • R23/24/25 Toxic by inhalation, in contact with skin and if swallowed 吸入，皮肤接触及吞食都有毒
  • R36/38 Irritating to eyes and skin 对眼睛和皮肤有刺激性
  • R51/53
UN Number 3276 UN 3276 6.1/PG 3 UN3276
Packing GroupIII
Warnings 危化品目录(2015) IRRITANT
Hazard Class6.1
Storage condition 0-6°C 
TYPE OF TEST            : LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 311 ppm/5H
TOXIC EFFECTS :
   Sense Organs and Special Senses (Eye) - lacrimation
   Behavioral - somnolence (general depressed activity)
   Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
   JIHTAB Journal of Industrial Hygiene and Toxicology.  (Cambridge, MA)
   V.18-31, 1936-49.  For publisher information, see AEHLAU.
   Volume(issue)/page/year: 31,235,1949

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Administration onto the skin
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 900 uL/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIHAAP American Industrial Hygiene Association Journal.  (AIHA, 475 Wolf
   Ledges Pkwy., Akron, OH 44311)  V.19-    1958-  Volume(issue)/page/year:
   23,95,1962

TYPE OF TEST            : LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : 311 ppm/5H
TOXIC EFFECTS :
   Sense Organs and Special Senses (Eye) - lacrimation
   Behavioral - somnolence (general depressed activity)
   Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
   JIHTAB Journal of Industrial Hygiene and Toxicology.  (Cambridge, MA)
   V.18-31, 1936-49.  For publisher information, see AEHLAU.
   Volume(issue)/page/year: 31

TYPE OF TEST            : LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 250 ppm/4H
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIHAAP American Industrial Hygiene Association Journal.  (AIHA, 475 Wolf
   Ledge

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 3333 ug/plate
REFERENCE :
   ENMUDM Environmental Mutagenesis.  (New York, NY)  V.1-9, 1979-87.  For
   publisher information, see EMMUEG.  Volume(issue)/page/year: 8(Suppl
   7),1,1986

TYPE OF TEST            : DNA damage
TEST SYSTEM             : Human Lymphocyte
DOSE/DURATION           : 1 umol/L
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: PB84-246230

TYPE OF TEST            : Micronucleus test
ROUTE OF EXPOSURE       : Multiple routes
TEST SYSTEM             : Non-mammalian species
DOSE/DURATION           : 100 ug/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 341,289,1995

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 15 umol/L
REFERENCE :
   FAATDF Fundamental and Applied Toxicology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1981-  Volume(issue)/page/year:
   5,1065,1985

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 825 mg/kg
SEX/DURATION            : female 7-21 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Newborn - weaning or lactation index (e.g., #
   alive at weaning per # alive at day 4)
   Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight
   gain)
REFERENCE :
   TXCYAC Toxicology.  (Elsevier Scientific Pub. Ireland, Ltd., POB 85,
   Limerick, Ireland) V.1-    1973-  Volume(issue)/page/year: 46,83,1987

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 455 mg/kg
SEX/DURATION            : female 6-18 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death,
   e.g., stunted fetus)
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 38,113,1988

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 97500 ug/kg
SEX/DURATION            : female 6-18 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
   Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
   TJADAB Teratology, The International Journal of Abnormal Development. (Alan
   R. Liss, Inc., 41 E. 11th St., New York, NY 10003)  V.1-    1968-
   Volume(issue)/page/year: 38,113,1988

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Roden

Restrict 危险品

其他信息

  • MOL 文件:545-06-2.mol
  • 检测方法:GC
  • 图谱信息:三氯乙腈(545-06-2)红外图谱(IR1) 三氯乙腈(545-06-2)核磁图( 13 CNMR) 三氯乙腈(545-06-2)质谱(MS)
  • Hazard Note:Toxic/Lachrymatory
  • 上游原料:五氧化二磷 --> 2,2,2-三氯乙酰胺
  • 不溶于水。
  • 灭火剂:1211、干石粉、二氧化碳、干砂。
  • 海关编码:29269095
  • Sigma Aldrich:545-06-2(sigmaaldrich)
  • 可燃性危险特性:受热分解产生有毒氰化物气体;与水、酸类发生反应
  • 用途二:用作杀虫剂。
  • 类别:农药
  • MSDS 信息:三氯乙腈(545-06-2).msds
  • TCI Shanghai:三氯乙腈 Trichloroacetonitrile,>;98.0%(GC)(545-06-2)
  • 急性毒性:口服-大鼠 LD50: 250 毫克/公斤;静脉-小鼠 LD50:56 毫克/公斤
  • 储运特性:库房通风低温干燥; 与酸类、氧化剂、食品添加剂分开存放
  • 毒性分级:高毒
  • 刺激数据:皮肤-兔子 5毫克/24小时 重度；眼睛-兔子0.05 毫克/24小时 重度
  • 三氯乙腈价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 T0372 三氯乙腈 Trichloroacetonitrile 500G 750元 2014/06/02 T0372 三氯乙腈 Trichloroacetonitrile 25G 85元 2010/06/21 139371000 三氯乙腈 Trichloroacetonitrile 98% 100 GR 1042元
  • 下游产品:三氟乙酸
  • 外观性质:无色液体。
  • Alfa Aesar:三氯乙腈,98% Trichloroacetonitrile, 98%(545-06-2)
  • Acros Organics:三氯乙腈 Trichloroacetonitrile, 98%(545-06-2)
  • 用途一:用作增效剂、杀虫剂
  • 蒸气压:58 mm Hg ( 20 °C)
  • 敏感性:Lachrymatory

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles - Nitrogen Compounds
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles - Nitrogen Compounds
  6. C1 to C5 - Cyanides/Nitriles
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. T - Alphabetic
  5. TP - TZ - T
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Chemicals by Class 化学分类法
  4. Halogenated 卤化物 (氟氯溴碘)
  5. Chloro - Halogenated
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Cyanides/Nitriles