1-Nitro-3-(trifluoromethyl)benzene 间三氟甲基硝基苯

CAS 98-46-4 MFCD00007260

化学结构图

98-46-4
SMILES: O=[N+]([O-])c1cccc(C(F)(F)F)c1

化学属性

Mol. FormulaC7H4F3NO2
Mol. Weight191
Density1.436
Refractive index1.4700 to 1.4740
Flash Point103°C(lit.)
TSCAYes
Boiling Point200-205
Melting Point-5
Solubility0.4 G/L (20 ºC)
Appearance 1.4720，相对密度1.436，f.p.87℃，溶于乙醇、乙醚、苯、甲苯等溶剂。 D 本品为无色液体，b.p.200～205℃，n 20

别名和识别编码

Chemical Name1-Nitro-3-(trifluoromethyl)benzene
MDL NumberMFCD00007260
CAS Number98-46-4
Synonym 1-NITRO-3-(TRIFLUOROME 1-nitro-3-trifluoromethyl-benzene 3-(TRIFLUOROMETHYL)NITROBENZENE 3-(Trifluoromethyl)-1-nitrobenzene 3-Nitro-alpha,alpha,alpha-trifluorotoluene 3-Nitro-α,α,α-trifluoro-toluene 3-Nitro-α,α,α-trifluorotoluene 3-三氟甲基硝基苯 3-硝基-ALPHA,ALPHA,ALPHA-三氟甲苯 m-(Trifluoromethyl)nitrobenzene m-Nitro-a,a,a-trifluorotoluene m-Nitro-α,α,α-trifluortoluol Nitrobenzotrifluoride Toluene, a,a, Toluene, α,α, α-trifluoro-m-nitro- alpha,alpha,alpha-Trifluoro-m-nitrotoluene alpha,alpha,alpha-trifluoro-m-nitro-toluen {} {} {Che {} {} {Chemi {} {} {Chemical {} {} {uni_ha {} {} {uni_hamburg} α,α, α-Trifluoronitrotoluene α,α,α-trifluoro-3-nitrotol
EC Number202-670-1
Beilstein Registry Number2051362
PubChem Substance ID7386
Chemical Name Translation间三氟甲基硝基苯
Reaxys-RN2051362
Wiswesser Line NotationWNR CXFFF
LabNetwork Molecule IDLN00223538
InChIInChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
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分类

  • {Chemicalbook} 农药中间体: 除草剂中间体: 取代脲类除草剂
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; 1fragment
  • {SNA} Building Blocks, Chemical Synthesis, Nitro Compounds, Nitrogen Compounds, Organic Building Blocks

相关文献及参考

  • Short: II/27B
  • Short: III/35B
  • Beilstein:5,327

安全信息

RTECSXT3500000
Packing GroupII
UN Number 2306 UN 2306 6.1/PG 2
Risk Statements
  • R21/22 Harmful in contact with skin and if swallowed 皮肤接触和不慎吞咽有害
  • R22 Harmful if swallowed 吞咽有害
  • R23 Toxic by inhalation 吸入有毒
  • R26 Very toxic by inhalation 吸入极毒
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R36/38 Irritating to eyes and skin 对眼睛和皮肤有刺激性
Safety Statements
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) 皮肤接触后，立即用大量…（由生产厂家指定）冲洗；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • 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；
GHS Symbol
WGK Germany2
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H330 Fatal if inhaled 吸入致命
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
  • H302 Harmful if swallowed 吞食有害
  • H319 Causes serious eye irritation 严重刺激眼睛
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Precautionary statements
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • 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。
  • 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。
  • P284 Wear respiratory protection.? 佩戴呼吸保护装置。
  • P301+P312+P330
  • P302+P350
  • P302+P352+P332+P313+P362+P364
  • P304+P340+P310
  • P305+P351+P338
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P337+P313
  • 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
  • P403+
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Hazard Codes 6.1 T+
Hazard Class6.1 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Amphibian - frog
DOSE/DURATION           : 573 mg/kg
TOXIC EFFECTS :
   Autonomic Nervous System - other (direct) parasympathomimetic
   Behavioral - convulsions or effect on seizure threshold
   Behavioral - changes in motor activity (specific assay)
REFERENCE :
   AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und
   Pharmakologie.  (Berlin, Ger.) V.110-253, 1925-66.  For publisher
   information, see NSAPCC.  Volume(issue)/page/year: 130,250,1928

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 870 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single
   Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects,
   GKNT, 1982  Volume(issue)/page/year: -,92,1982

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 100 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NTIS** National Technical Information Service.  (Springfield, VA 22161)
   Formerly U.S. Clearinghouse for Scientific & Technical Information.
   Volume(issue)/page/year: AD277-689

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 520 mg/kg
TOXIC EFFECTS :
   Behavioral - muscle weakness
   Lungs, Thor

其他信息

  • MSDS 信息:1-Nitro-3-(trifluoromethyl)benzene(98-46-4).msds
  • 毒性分级:中毒
  • Acros Organics:3-硝基-alpha,alpha,alpha-三氟甲苯 3-Nitro-alpha,alpha,alpha-trifluorotoluene, 97%(98-46-4)
  • TCI Shanghai:3-硝基三氟甲苯 3-Nitrobenzotrifluoride,>;96.0%(GC)(98-46-4)
  • 类别:有毒物品
  • 灭火剂:雾状水, 泡沫, 二氧化碳
  • Alfa Aesar:3-硝基三氟甲苯,97% 3-Nitrobenzotrifluoride, 97%(98-46-4)
  • 间硝基三氟甲苯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 N0280 3-硝基三氟甲苯 3-Nitrobenzotrifluoride 500G 2140元 2014/06/02 N0280 3-硝基三氟甲苯 3-Nitrobenzotrifluoride 25G 334元 2010/06/21 325700050 间硝基三氟甲苯 3-Nitro-alpha,alpha,alpha-trifluorotoluene 97% 5 GR 173元
  • 用途二:3-三氟甲基硝基苯是除草剂氟草隆、氟咯草酮和吡氟苯胺的中间体，也是医药氟灭酸丁酯、莫尼氟酯、氟沙伦、莫尼弗乙酯、三氟噻嗪、氟奋乃静、三氟丙嗪等的中间体。
  • 方法一:其制备方法是在反应瓶中加入浓硫酸、浓硝酸，开动搅拌，滴加三氟甲苯，控制反应温度在50℃左右，滴加完后再继续搅拌反应2 h，然后静置分层，分出废酸，有机相依次用水、碱和水洗涤至pH=7～8，粗产品中约含间位体91%、邻位体6.8％、对位体2.0％，将粗产物进行分馏得3-三氟甲基硝基苯。
  • 职业标准:STEL 1 毫克/立方米
  • 急性毒性:口服-大鼠 LD50: 610 毫克/公斤; 口服-小鼠 LD50: 520 毫克/公斤
  • Sigma Aldrich:98-46-4(sigmaaldrich)
  • 可燃性危险特性:可燃; 受热分解有毒氟化物及氧化氮气体
  • 储运特性:库房通风低温干燥; 与氧化剂, 食品分开储运
  • 用途三:用于有机合成。在医药上用于合成苄氟噻嗪等。
  • 下游产品:间氨基三氟甲苯 --> 7-三氟甲基喹啉 --> 3-苄基-3,二氢-6-(三氟甲基)-2H-1,2,4-苯并噻二嗪-7-氨基磺酰-1,1-二氧化物 --> 氟他胺 --> 2-氨基-4-三氟甲基苯腈 --> 4-氨基-6-(三氟甲基)苯-1,3-二磺酰胺
  • 图谱信息:间硝基三氟甲苯(98-46-4)红外图谱(IR1) 间硝基三氟甲苯(98-46-4)Raman光谱 间硝基三氟甲苯(98-46-4)核磁图( 1 HNMR) 间硝基三氟甲苯(98-46-4)质谱(MS) 间硝基三氟甲苯(98-46-4)核磁图( 13 CNMR) 间硝基三氟甲苯(98-46-4)红外图谱(IR2)
  • MOL 文件:98-46-4.mol
  • 用途一:用作医药、农药、染料中间体
  • Hazard Note:Highly Toxic/Irritant
  • 上游原料:硝酸 --> 发烟硫酸 --> 三氟甲苯 --> 三氯化苄 --> 硝基物
  • 方法二:由三氟甲苯经硝化而得。将浓硫酸加入反应锅内，在搅拌冷却下加入发烟硫酸及浓硝酸，加热至40℃，滴加三氯甲苯，控制温度40-45℃。加毕，在50-55℃反应3h，冷至室温，静置分去下层酸液。上层液放入5倍量冰水中，静置分层，分出的硝基物用2%碳酸钠溶液及水洗涤，即得间硝基三氟甲苯。收率接近93%。

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. Nitro Compounds 硝基化合物

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