Benzotrifluoride α,α,α-三氟甲苯

CAS 98-08-8 MFCD00000372

化学结构图

98-08-8
SMILES: FC(F)(F)c1ccccc1

化学属性

Mol. FormulaC7H5F3
Mol. Weight146.11
Density1.19
Refractive index1.4140 to 1.4170
Flash Point12°C(lit.)
TSCAYes
Boiling Point102
Melting Point-29
Solubility<0.1 G/100 ML AT 21 ºC
Stability易吸潮
Danger-Level-
pH-:-
Redox-

别名和识别编码

Chemical NameBenzotrifluoride
Synonym (trifluoromethyl)-benzen (trifluoromethyl)benzene ,,-Trifluorotoluene ,,-Trifluorotoluene, (Trifluoromethyl)benzene 1,1,-trifluorotoluene A,A,A-TRIFLUOROTOLUENE Benzene, (trifluoromethyl)- Benzene,(t Benzenyl fluoride Benzylidyne fluoride To Toluene, α,α, α-trifluoro- a,a,a-trifluorotolene benzen benzenyl fluoride benzylidynefluoride omega-Trifluorotoluene trifluoromethyl-benzene {} {} {} {} {Chem {} {} {} {} {Chemicalbook} {} {} {} {} {uni_hamburg} α α,α, α,α,α-Trifluorotoluene α,α,α-Trifluorotoluene, (Trifluoromethyl)benzene α,α,α-Trifluortoluol ω,ω,ω-三氟甲苯 三氟化次苄 三氟甲基苯 三氟甲基苯,苯氟仿,苄川三氟 三氟甲苯 三氟苄 苄
CAS Number98-08-8
PubChem Substance ID7368
MDL NumberMFCD00000372
EC Number202-635-0
Beilstein Registry Number1906908
Reaxys-RN1906908
Merck Number1110
Chemical Name Translationα,α,α-三氟甲苯
Wiswesser Line NotationFXFFR
LabNetwork Molecule IDLN00163130
InChIInChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
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分类

  • {SNA} Alphabetical Index of Analytical Standards, Alphabetical Listings, Analytical Standards, Analytical/C
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; 1fragment
  • {SNA} Alphabetical Index of Analytical Standards, Alphabetical Listings, Analytical Standards, Analytical/Chromatography, NMR, NMR Reference Standards, Spectroscopy, Stable Isotopes, T, TP - TZ
  • {Chemicalbook} 农药中间体: 除草剂中间体: 取代脲类除草剂
  • {SNA} NMR Reference Standards, Stable Isotopes
  • {SNA} Alphabetical Listings, NMR Reference Standards, NMR Solvents and Reagents, Stable Isotopes, T
  • {SNA} Alphabetical Index of Analytical Standards, Alphabetical Listings, Analytical Standards, Analytical/Chromatography,

产品应用

  • 医药;染料的中间体,溶剂。并用作硫化剂及绝缘油的制造。

相关文献及参考

  • Short: II/25D
  • Non-chlorinated alternative solvent to dichloromethane for a variety of reactions including Swern, Dess-Martin and hydrogen peroxide oxidations, and Lewis acid promoted reactions: J. Org. Chem., 62, 450 (1997).
  • Metallation of benzotrifluoride with n-BuLi in diethyl ether is unselective, giving, on quenching with CO2, a mixture consisting largely of ortho- and meta-trifluoromethyl benzoic acids: J. Am. Chem. Soc., 68, 1658 (1946). Use of the superbasic combination of n-BuLi and KO-t-Bu was found to give regioselective ortho-metallation, leading to high yields of the ortho-acid: Synlett, 747 (1990).
  • Merck: 14,1110
  • Short: II/14a
  • Merck: 14,1110 Beilstein:5,290

安全信息

GHS Symbol
WGK Germany1
Hazard Codes 3 F,T F;N
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H331 Toxic if inhaled 吸入中毒
  • H351 Suspected of causing cancer 怀疑致癌
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H372 Causes damage to organs through prolonged or repeated exposure 长期或频繁接触会损伤器官
  • H361d Suspected of damaging the unborn child 怀疑对未出生婴儿造成伤害
  • H411 Toxictoaquaticlifewithlonglastingeffects 对水生生物有毒性并具有长期影响。
  • H225 Highly flammable liquid and vapour 高度易燃液体和蒸气
  • H304 May be fatal if swallowed and enters airways 吞食和进入呼吸道可能致命
  • H350 May cause cancer 可能致癌
  • H340 May cause genetic defects 可能导致遗传性缺陷
  • H373 May causes damage to organs through prolonged or repeated exposure 长期或频繁接触可能会损伤器官
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Precautionary statements
  • P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
  • P233 Keep container tightly closed. ?保持容器密闭。
  • P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
  • P241 Use explosion-proof electrical/ventilating/lighting/…/equipment. 使用防爆电气/通风/照明/ .../设备。
  • P241+P242+P243
  • 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。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/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。
  • 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
  • P303+P361+P353
  • P304+P340+P312
  • P305+P351+P338
  • P311 Call a POISON CENTER or doctor/physician. 呼叫解毒中心或医生/医师。
  • P391 Collect spillage. Hazardous to the aquatic environment 收集对水环境有危害的泄漏物。
  • P403+P233
  • P403+P235
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Safety Statements
  • S16 Keep away from sources of ignition - No smoking 远离火源,禁止吸烟;
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾;
  • 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;
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套;
  • 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);
  • S53 Avoid exposure - obtain special instructions before use 避免接触,使用前获得特别指示说明;
  • 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;
  • S62 If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label where possible 吞食后不要催吐:立即求医并出示该容器或标签;
Risk Statements
  • R11 Highly flammable 非常易燃
  • R22 Harmful if swallowed 吞咽有害
  • 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
  • R36/37/38 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
  • R38 Irritating to skin 刺激皮肤
  • R39/23/24/25 Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed 毒性:吸入,皮肤接触和吞食都会产生十分严重的不可逆危险
  • R40 Limited evidence of a carcinogenic effect 有限证据表明其致癌作用
  • R45 May cause cancer 可能致癌
  • R46 May cause inheritable genetic damage 可能引起遗传基因损害
  • R48/20/22
  • R48/23/24/25
  • R51/53
  • R65 Harmful: may cause lung damage if swallowed 若吞咽可能伤害肺部器官
RTECSXT9450000
UN Number 2338
Packing GroupII
Hazard Class3
Storage condition 储存温度2-8℃ 2-8°C
TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 70810 mg/m3/4H
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: -,25,1982

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Mammal - species unspecified
DOSE/DURATION           : 92 gm/m3
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   GTPZAB Gigiena Truda i Professional'nye Zabolevaniya.  Labor Hygiene and
   Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR)
   V.1-36, 1957-1992. For publisher information, see MTPEEI
   Volume(issue)/page/year: 30(3),6,1986

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 EXPOSU

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 10000 mg/kg
TOXIC EFFECTS :
   Behavioral - general anesthetic
   Behavioral - excitement
   Behavioral - muscle weakness
REFERENCE :
   TPKVAL Toksiko

Warnings 危险化学品
Restrict -

其他信息

  • 毒性分级:中毒
  • Alfa Aesar:三氟甲苯,99% Benzotrifluoride, 99%(98-08-8)
  • 外观性质:无色液体,有芳香气味。
  • MOL 文件:98-08-8.mol
  • {Chemicalbook
  • 检测方法:GC,NMR
  • 下游产品:三氟乙酸 --> 间氨基三氟甲苯
  • Hazard Note:Flammable/Corrosive
  • 用途四:医药;染料的中间体,溶剂。并用作硫化剂及绝缘油的制造。
  • 可燃性危险特性:遇明火、高温、氧化剂易燃; 高温产生有毒氟化物烟雾
  • 类别:易燃液体
  • 挥发性有机化合物(VOCs)单组分标准液
  • 图谱信息:三氟甲苯(98-08-8)核磁图( 13 CNMR) 三氟甲苯(98-08-8)Raman光谱 三氟甲苯(98-08-8)核磁图( 1 HNMR) 三氟甲苯(98-08-8)红外图谱(IR2) 三氟甲苯(98-08-8)红外图谱(IR1) 三氟甲苯(98-08-8)质谱(MS)
  • 方法二:1.由ω,ω,ω-三氯甲苯与无水氟化氢作用而得。ω,ω,ω-三氯甲苯与无水氟化氢的摩尔配比为1:3.88,反应在温度为80-104℃,压力为1.67-1.77MPa下进行2-3h。收率为72.1%。由于无水氟化氢便宜易得,设备易解决,不需特殊钢材,成本低,适合工业化。2.由ω,ω,ω-三氟甲苯与三氟化锑作用而得。将ωωω三氟甲苯和三氟化锑放在反应锅内加热蒸馏,馏出液即三氟甲基苯粗品。用5%盐酸洗涤,再加5%氢氧化钠溶液,加热蒸馏,收集80-105℃馏分。分去上层液,下层液用无水氯化钙干燥,过滤后得三氟甲基苯。收率75%。此法耗用锑化物,成本较高,一般只在实验室条件下采用比较方便。
  • 下游产品:三氟乙酸 --> 间氨基三氟甲苯 --> 2-氨基喹啉 --> 氟西汀 --> 三氟羧草醚 --> 间硝基三氟甲苯 --> 氟苯丙胺 --> 3,4-二氯三氟甲苯 --> 3-氟苯基甲烷磺酰氯 --> 三氟苯唑 --> 5-甲氧基-1-[4-(三氟甲基)苯基]-1-戊酮 --> 间溴三氟甲苯 --> 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 --> 2-氨基-5-氯三氟甲苯 --> 氟他胺 --> 间氯三氟
  • 用途一:用途: 用于制造药物、染料,并用作硫化剂、杀虫剂等
  • 用途四:医药;染料的中间体,溶剂。并用作硫化剂及绝缘
  • 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 2011/08/23 80015826 三氟甲苯 100ml 87元 2011/04/16 T0439 三氟甲苯 Benzotrifluoride 25G 156元 2011/04/16 T0439 三氟甲苯 Benzotrifluoride 500G 610元
  • Sigma Aldrich:98-08-8(sigmaaldrich)
  • Acros Organics:三氟甲苯 alpha,alpha,alpha-Trifluorotoluene, 99+%(98-08-8)
  • 用途二:三氟甲基苯是氟化学中重要中间体,可以制备氟草隆、氟咯草酮、吡氟草胺等除草剂,也是医药的重要中间体。
  • 方法一:其制备方法是以甲苯为原料,先用氯气在催化剂存在下侧链氯化,得α,α,α-三氯甲苯,然后与氟化氢反应得产品。
  • 上游原料:氯 --> 氢氟酸 --> 三氯化苄
  • 遇水分解,不溶于水,能与乙醇、乙醚、丙酮、苯及四氯化碳混溶。有芳香气味。对水和碱溶液稳定;但在150℃有过量浓氢溴酸影响下可水解为苯甲酸。浓硝酸可使之硝化为间硝基三氟甲苯。
  • TCI Shanghai:三氟甲苯 Be
  • 急性毒性:口服- 大鼠 LD50:15000 毫克/ 公斤; 腹腔- 小鼠 LD50: 100 毫克/ 公斤
  • 灭火剂:干粉、干砂、二氧化碳、泡沫、雾状水

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