4-クロロ-2-(トリフルオロメチル)ベンジルブロミド

4-Chloro-2-(trifluoromethyl)benzyl bromide

HCID 3492597

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 886496-75-9
標準SMILES: FC(F)(F)c1cc(Cl)ccc1CBr
InChIKey: LFFCKOROEHFKQA-UHFFFAOYSA-N
分子式: C8H5BrClF3
平均分子量: 273.48 g/mol
単同位体質量: 271.92152

名称と識別子

優先名称: 4-Chloro-2-(trifluoromethyl)benzyl bromide
IUPAC: 1-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzene
現地名: 4-クロロ-2-(トリフルオロメチル)ベンジルブロミド
英語名: 4-Chloro-2-(trifluoromethyl)benzyl bromide
分子式: C8H5BrClF3
分子量: 273.48

名称と別名

886496-75-94-CHLORO-2-(TRIFLUOROMETHYL)BENZYL BROMIDEDTXSID80392995RefChem:291473DTXCID303438561-(bromomethyl)-4-chloro-2-(trifluoromethyl)benzeneMFCD04115840Benzene, 1-(bromomethyl)-4-chloro-2-(trifluoromethyl)-1-bromomethyl-4-chloro-2-trifluoromethyl-benzene4-chloro-2-(trifloromethyl)benzylbromideSCHEMBL119225CL9708

名称をさらに表示

4-クロロ-2-(トリフルオロメチル)ベンジルブロミド

AS-46463EN300-19301894-chloro-2-(triflorFT-0729376SCHEMBL29465609AKOS015956010SY228319DB-092754

データベース識別子

CAS: 886496-75-9
PubChem CID: 3492597
DTXSID: DTXSID80392995
EC Number: 679-328-7

物性

構造計算による物性

XLogP: 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: 13
形式電荷: 0
複雑度: 171

物理化学的性質

沸点: 214 · 214.0±35.0 °C(Predicted)
比重(密度): 1.663 · 1.663±0.06 g/cm3(Predicted)
屈折率: 1.52 · 1.5200
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: 混ぜにくい。
外見: solid
InChI: 1S/C8H5BrClF3/c9-4-5-1-2-6(10)3-7(5)8(11,12)13/h1-3H,4H2
InChIKey: LFFCKOROEHFKQA-UHFFFAOYSA-N
SMILES: ClC1=CC(C(F)(F)F)=C(CBr)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (20%)；Skin Corr. 1B (100%)；STOT SE 3 (20%)

安全データ

ridadr: UN3265
hs_code: 2909309090
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 4
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-Chloro-2-(trifluoromethyl)benzyl bromide is used in the synthesis of novel series of dithiocarbamates, via reaction with sodium salts of N,N-disubstituted dithiocarbamic acids