3-氟三氟甲苯 (HCID 67867)

名称与标识

首选名称: alpha,alpha,alpha,3-Tetrafluorotoluene
IUPAC: 1-fluoro-3-(trifluoromethyl)benzene
中文名: 3-氟三氟甲苯
英文名: 3-Fluorobenzotrifluoride
分子式: C7H4F4
分子量: 164.1

名称与别名

3-Fluorobenzotrifluoride401-80-9alpha,alpha,alpha,3-TetrafluorotolueneTrifluoromethyl-3-fluorobenzene3-Fluoro(trifluoromethyl)benzeneEINECS 206-933-11-Fluoro-3-(trifluoro-methyl)benzeneDTXSID20193140NSC 10315m,alpha,alpha,alpha-Tetrafluorotoluene.alpha.,.alpha.,.alpha.,3-Tetrafluorotoluenem,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene

展开更多名称

间氟三氟苄间氟三氟甲苯间三氟甲基氟苯三氟化间氟甲苯3-氟三氟甲苯3-氟三氟甲基苯3-氟三氟甲苯,99%Α,Α,Α,3-四氟甲苯间氟三氟甲苯(17万/吨)1-氟-3-(三氟甲基)苯1-FLUORO-3-(TRIFLUOROMETHYL)BENZENECL0523-Fluorobenzotrifluo3-tetrafluorotoluene3-Fluorobezotrifluoride-Fluorobenzotrifluoridem-fluorotrifluorotoluene3-Flourobenzo triflurideM-FLUOROBENZOTRIFLUORIDE

Toluene, .alpha.,.alpha.,.alpha.-m-tetrafluoro-Toluene, m,.alpha.,.alpha.,.alpha.-tetrafluoro-RefChem:111007DTXCID30115631Toluene, alpha,alpha,alpha-m-tetrafluoro-Toluene, m,alpha,alpha,alpha-tetrafluoro-206-933-1GBOWGKOVMBDPJF-UHFFFAOYSA-N

数据库标识

CAS: 401-80-9
PubChem CID: 67867
DTXSID: DTXSID20193140
UNII: TF2C9NB7GG
EC Number: 206-933-1
Nikkaji: J95.633C

性质

结构计算性质

XLogP: 3.4
极性表面积: 0 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 0
重原子: 11
形式电荷: 0
复杂度: 129

实验与物化性质

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学性质

熔点: -81.5 °C · -81.5°C
沸点: 101 · 101-102 °C(lit.)
密度: 1.302 g/mL · 1.302 g/mL at 25 °C(lit.)
折射率: 20 · n20/D 1.4(lit.)
闪点: 45 °F · 45 °F
储存条件: 2 · Sealed in dry,2-8°C
溶解度: Chloroform
形态: Oil
比重: 1.302 · 1.302
颜色: Clear Colourless
BRN: 2045664 · 2045664
InChI: InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey: GBOWGKOVMBDPJF-UHFFFAOYSA-N
SMILES: C1(F)=CC=CC(C(F)(F)F)=C1
CAS 数据库: 401 · 401-80-9(CAS DataBase Reference)
NIST化学物质信息: 1 · 1-Fluoro-3-(trifluoro-methyl)benzene(401-80-9)

安全与法规

GHS分类

GHS Classification · 4 条

Danger

H225 (96.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory InformationStatus: Active Update: 18-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24957

Hazard Classes and CategoriesFlam. Liq. 2 (96.2%)

安全数据

wgk: 3
hazard_note: Flammable/Irritant
包装类别: II
危险等级: 3
存储类别: 3 - Flammable liquids
安全说明: 16-26-36-24/25-33-7/9
海关编码: 29039990
危险品标志: F,Xi
危险性类别: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
危险类别码: 11-36/37/38
危险品运输编号: UN 1993 3/PG 2

化学与工业

应用领域

应用3-氟三氟甲苯用于：（1）作为氟化芳香族溶剂，研究9,10-二苯基蒽、红蒽和蒽的电生化学发光。（2）用于硝化反应制备2-硝基-5-氟三氟甲苯。

用途用作染料、农药、医药中间体

制备方法 · 1 条

生产方法以间氨基三氟甲苯为原料合成3-氟三氟甲苯的一般步骤如下：在配备有回流冷凝器、热电偶和搅拌系统的三颈圆底烧瓶中，将间氨基三氟甲苯溶解于邻二氯苯或苄腈中，保持反应温度低于0℃。随后，缓慢加入1.4-1.5摩尔当量的BF3.Et2O或BF3.2H2O。在环境温度下，向反应混合物中加入溶解于相同溶剂中的亚硝酸叔丁酯。接着，按照表(I)中规定的温度和时间加热反应介质。反应结果记录于表(I)中。参考文献：[1] Tetrahedron, 1996, vol. 52, # 1, p. 23 - 36[2] Tetrahedron Letters, 2006, vol. 47, # 32, p. 5705 - 5708[3] Patent: US2007/276168, 2007, A1. Location in patent: Page/Page column 8[4] Journal de Chimie Physique et de Physico-Chimie Biologique, 1923, vol. 20, p. 60[5] Chem. Zentralbl., 1923, vol. 94, # III, p. 918