4-(トリフルオロメチル)ベンジルクロリド

p-Trifluoromethylbenzyl chloride

HCID 123096CAS 939-99-1

部分構造検索類似構造を探す

基本情報

標準SMILES: FC(F)(F)c1ccc(CCl)cc1
InChIKey: MCHDHQVROPEJJT-UHFFFAOYSA-N
分子式: C8H6ClF3
平均分子量: 194.58 g/mol
単同位体質量: 194.01101253

名称と識別子

優先名称: p-Trifluoromethylbenzyl chloride
IUPAC: 1-(chloromethyl)-4-(trifluoromethyl)benzene
現地名: 4-(トリフルオロメチル)ベンジルクロリド
英語名: 4-Trifluoromethylbenzyl chloride
分子式: C8H6ClF3
分子量: 194.58

名称と別名

939-99-14-(Trifluoromethyl)benzyl chloridep-Trifluoromethylbenzyl chlorideCCRIS 5110DTXSID20239870RefChem:858258DTXCID70162361627-519-04-Trifluoromethylbenzyl chloride1-(chloromethyl)-4-(trifluoromethyl)benzeneMFCD00040772Benzene, 1-(chloromethyl)-4-(trifluoromethyl)-

名称をさらに表示

4-(トリフルオロメチル)ベンジルクロリド4-(クロロメチル)ベンゾトリフルオリドα-クロロ-α',α',α'-トリフルオロ-p-キシレンΑ′‐クロロ‐Α,Α,Α‐トリフルオロ‐P‐キシレンα′-クロロ-α,α,α-トリフルオロ-ｐ-キシレンTIMTEC-BB SBB0066964-Trifluoromethylben4-Trifluormethylbenzyl chloride4-(Chloromethyl)benzotrifluorideα'-chloro-α,α,α-trifluoro-p-xyleneà'-chloro-à,à,à-trifluoro-p-xyleneP-(TRIFLUOROMETHYL)BENZYL CHLORIDEa'-Chloro-a,a,a-trifluoro- p-xylene

SCHEMBL543043SCHEMBL6769314-trifluoromethyl benzylchloride4-trifluoromethyl benzyl chloride4-trifluoromethyl-benzyl chlorideALBB-006036A'-chloro-A,A,A-trifluoro-p-xyleneSBB006696

データベース識別子

CAS: 939-99-1
PubChem CID: 123096
DTXSID: DTXSID20239870
EC Number: 627-519-0
Nikkaji: J474.240K

物性

構造計算による物性

XLogP: 3.4
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 19 °C · 19 °C
沸点: 68 °C12 · 68 °C12 mm Hg(lit.)
比重(密度): 1.315 g/mL · 1.315 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.464(lit.)
闪点: 165 °F · 165 °F
貯蔵温度: Refrigerator
外見: clear liquid
色: Colorless to Almost colorless
BRN: 511085 · 511085
InChI: 1S/C8H6ClF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
InChIKey: MCHDHQVROPEJJT-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc(CCl)cc1
CAS データベース: 939 · 939-99-1(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29039990
risk_code: 34-36/37
消防法: 危-4-3-III
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 23-26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用4-(Trifluoromethyl)benzyl chloride may be used in the synthesis of novel series of dithiocarbamates, via reaction with sodium salts of N,N-disubstituted dithiocarbamic acids.

一般的な説明Electrochemical reduction of 4-(trifluoromethyl)benzyl chloride catalyzed by Co(salen) (H2salen, N,N′-bis(salicylidene)-ethane-1,2-diamine) in acetonitrile is reported.