4-Bromo-2-(trifluoromethyl)phenyl isocyanate

HCID 3480062

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部分構造検索類似構造を探す

基本情報

CAS: 186589-12-8
標準SMILES: O=C=Nc1ccc(Br)cc1C(F)(F)F
InChIKey: UZFHKVBCBXPKKE-UHFFFAOYSA-N
分子式: C8H3BrF3NO
平均分子量: 266.01 g/mol
単同位体質量: 264.93501

名称と識別子

優先名称: 4-Bromo-2-(trifluoromethyl)phenyl isocyanate
IUPAC: 4-bromo-1-isocyanato-2-(trifluoromethyl)benzene
英語名: 4-Bromo-2-(trifluoromethyl)phenyl isocyanate
分子式: C8H3BrF3NO
分子量: 266.01

名称と別名

186589-12-84-Bromo-2-(trifluoromethyl)phenyl isocyanateDTXSID30392869RefChem:290666DTXCID30343730623-202-641513-02-44-bromo-1-isocyanato-2-(trifluoromethyl)benzene4-bromo-2-(trifluoromethyl)phenylisocyanateMFCD00013871SCHEMBL1149137SCHEMBL29648920

名称をさらに表示

Benzene, 1-bromo-4-isocyanato-2-(trifluoromethyl)-

GEO-02901AKOS009159386AS-86059G658294-Bromo-2-(trifluoromethyl)phenyl isocyanate, 96%

データベース識別子

CAS: 186589-12-8、41513-02-4
PubChem CID: 3480062
DTXSID: DTXSID30392869
EC Number: 189-761-9、623-202-6

物性

構造計算による物性

XLogP: 4.3
極性表面積: 29.4 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 249

物理化学的性質

沸点: 115 °C10 · 115 °C10 mm Hg(lit.)
比重(密度): 1.699 g/mL · 1.699 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.524(lit.)
闪点: 230 °F · 230 °F

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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.