3-(Trifluoromethyl)phenyl isocyanate 3-(三氟甲基)异氰酸苯酯

CAS 329-01-1 MFCD00002020

化学结构图

329-01-1
SMILES: O=C=Nc1cccc(C(F)(F)F)c1

化学属性

Mol. FormulaC8H4F3NO
Mol. Weight187
Density1.359
Refractive index1.4660 to 1.4700
Boiling Point54
Vapor Pressure2.44 psi ( 20 °C)
Flash Point59°C(lit.)
TSCAYes
Melting Point-26 ºC
Solubility不溶于水。

别名和识别编码

Chemical Name3-(Trifluoromethyl)phenyl isocyanate
CAS Number329-01-1
Alfabeta NameISOCYANATOTRIFLUOROMETHYLBENZENE 13()---
MDL NumberMFCD00002020
Synonym 1-Isocyanato-3-(trifluoromethyl)benzene 1-isocyanato-3-(trifluoromethyl)-benzen 3-(T 3-(三氟甲基)异氰酸苯酯 3-Isocyanatobenzotrifluoride 3-Trifluoromethylphenyl isocyanate 3-trifluoromethyl-phenyl isocyanate 3-三 3-三氟甲基苯基异氰酸酯 A,A,A-Trifluor-m-tolylisocyanat A,A,A-三氟-M-甲苯基异氰酸酯 Benzene, 1-isocyanato-3-(trifluoromethyl)- Isoc Isocyanatobenzotrifluoride Isocyanic acid, α,α,α-trifluoro-m-tolyl ester M-(TRIFLUOROMETHYL)PHENYL ISOCYANATE TIC alpha,alpha,alpha-Trifluoro-μ-tolylisocyanate benzene-1-isocyanato-3-(trifluoro {} {} {Chemi {} {} {Chemicalbook} α,α,α-三氟间甲苯基异氰酸酯 异氰酸三氟甲苯酯 间三氟甲基苯异氰酸酯(禁止空运)
EC Number206-341-3
Beilstein Registry Number744880
PubChem Substance ID87571695
Chemical Name Translation3-(三氟甲基)异氰酸苯酯
Reaxys-RN744880
LabNetwork Molecule IDLN00218493
InChIInChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/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; isocyanate; 1fragment
  • {SNA} Building Blocks, Chemical Synthesis, Isocyanates, Nitrogen Compounds, Organic Building Blocks

相关文献及参考

  • Short: III/38B Title: Refractive Indices of Organic Liquids Author: Wohlfarth, Ch.; Wohlfarth, B. Editor: Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/38B Year: 1996 Keyword: organic compounds; refractive index; liquids ISBN: 3-540-60596-7 ISBN: 978-3-540-60596-6 Internet Resource: DOI:10.1007/b85533 RefComment: VII, 4210 pages, Hardcover Abstract: Volume III/38 Optical Constants provides critically evaluated data on refractive indices of inorganic and organic liquids and their wavelength dependence (dispension). Part A contains the inorganic, organometallic, and organononmetallic liquids, and the binary liquid mixtures (about 900 pure substances and their mixtures). Part B contains data of more than 7600 organic liquids.
  • Short: IV/6 Title: Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures Author: Wohlfarth, Ch. Editor: Madelung, O. Source: Landolt-Börnstein, New Series Volume: IV/6 Year: 1991 Keyword: organic compounds; dielectric constant; liquids; mixtures ISBN: 3-540-54417-8 ISBN: 978-3-540-54417-3 Internet Resource: DOI:10.1007/b44266 RefComment: VIII, 521 pages.
  • Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.eu/esis/index.php?PGM=ein Publish_Date: 1990/06/15

安全信息

Warnings IRRITANT 危化品目录(2015) 危险化学品
Signal word Danger
GHS Symbol
WGK Germany2
Safety Statements
  • 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;
  • 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;
Risk Statements
  • R20/22 Harmful by inhalation and if swallowed 吸入和不慎吞咽有害
  • R37/38 Irritating to respiratory system and skin 对呼吸系统和皮肤有刺激性
  • R42 May cause sensitisation by inhalation 吸入会产生过敏反应
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+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。
  • 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。
  • 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+P352+P332+P313+P362+P364
  • P303+P361+P353
  • P304+P340+P310
  • 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。
  • P332+P313
  • P337+P313
  • P342+P311
  • 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+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H317 May cause an allergic skin reaction 可能导致皮肤过敏
  • H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled 吸入可能导致过敏或哮喘症状或呼吸困难
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
  • H302+H332
  • H226 Flammable liquid and vapour 易燃液体和蒸气
  • H330 Fatal if inhaled 吸入致命
  • H302 Harmful if swallowed 吞食有害
Personal Protective Equipment Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
RTECSNR0200000
Packing GroupII
UN Number 2285 3384 UN 3384 6.1/PG 1
Storage condition Moisture Sensitive 0-10 Keep Cold 0-10°C
Hazard Codes 6.1 T+ Xn Xn,T,T+
Hazard Class6.1/3
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 975 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - cyanosis
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: 20(3),53,1976

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
RO

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 975 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - cyanosis
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: 20(3),53,1976

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 3300 mg/m3
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - convulsions or effect on seizure threshold
   Lungs, Thorax, or Respiration - cyanosis
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: 20(3),53,1976

其他信息

  • 可燃性危险特性:可燃; 燃烧产生有毒氟化物和氧化氮气体
  • 用途一:3-三氟甲基苯基异氰酸酯是除草剂氟草隆的中间体。
  • 毒性分级:中毒
  • 3-(三氟甲基)异氰酸苯酯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 I0340 异氰酸3-(三氟甲基)苯酯 3-(Trifluoromethyl)phenyl Isocyanate 5G 488元 2014/06/02 I0340 异氰酸3-(三氟甲基)苯酯 3-(Trifluoromethyl)phenyl Isocyanate 25G 1450元 2010/06/21 170350250 3-(三氟甲基)异氰酸苯酯 alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate 98% 25 GR 1787元
  • Alfa Aesar:3-(三氟甲基)异氰酸苯酯,98% 3-(Trifluoromethyl)phenyl isocyanate, 98%(329-01-1)
  • 蒸气压:2.44 psi ( 20 °C)
  • 存储注意事项:湿度敏感;氮气保护;热敏感
  • F:10
  • Acros Organics:alpha,alpha,alpha-三氟间甲苯异氰酸酯 alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate, 98%(329-01-1)
  • 类别:有毒物品
  • MOL 文件:329-01-1.mol
  • TCI Shanghai:3-三氟甲基异氰酸苯酯 3-(Trifluoromethyl)phenyl Isocyanate,>;96.0%(GC)(329-01-1)
  • 图谱信息:3-(三氟甲基)异氰酸苯酯(329-01-1)核磁图( 1 HNMR) 3-(三氟甲基)异氰酸苯酯(329-01-1)Raman光谱 3-(三氟甲基)异氰酸苯酯(329-01-1)质谱(MS) 3-(三氟甲基)异氰酸苯酯(329-01-1)核磁图( 13 CNMR) 3-(三氟甲基)异氰酸苯酯(329-01-1)红外图谱(IR1)
  • Sigma Aldrich:329-01-1(sigmaaldrich)
  • 急性毒性:口服-大鼠 LD50: 975 毫克/公斤; 口服-小鼠 LD50: 975 毫克/公斤
  • 上游原料:氢氧化钠 --> 盐酸 --> 乙酸乙酯 --> 四氢呋喃 --> 二氯甲烷 --> 三乙胺 --> 碳酸氢钠 --> 氮 --> 氯苯 --> 二(三氯甲基)碳酸酯 --> 间氨基三氟甲苯 --> 氯代异丁烷
  • 用途二:主要用作医药,农药中间体。
  • 方法一:其制备方法是在反应瓶中加入3-三氟甲基苯胺与氯苯搅拌,使其混合溶解,冷却至0~10℃,通入干燥氯化氢使其饱和,然后再加入N,N-二异丁基氯甲基酰胺,加热至50℃保温30 min,然后再通入光气,通入一定量光气后反应结束,通入氮气赶尽物料中的氯化氢和余量的光气,赶光后再将物料蒸馏并脱溶得成品。
  • Hazard Note:Toxic/Lachrymatory/Keep Cold
  • 储运特性:库房通风低温干燥; 与氧化剂, 酸类, 食品分开储运
  • MSDS 信息:异氰酸三氟甲苯酯(329-01-1).msds
  • 灭火剂:干粉, 砂土, 泡沫, 二氧化碳
  • 外观性质:无色或淡黄色液体,具有刺激性气味。
  • 敏感性:Lachrymatory

系列性分类


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