HCID3449170

3-(Trifluoromethyl)-4-methylphenyl Isocyanate

4-isocyanato-1-methyl-2-(trifluoromethyl)benzene

C9H6F3NO201.14 g/molCAS 51903-64-1

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: Cc1ccc(N=C=O)cc1C(F)(F)F
InChIKey: XWSZWQGFJRBXMO-UHFFFAOYSA-N
分子式: C9H6F3NO
平均分子量: 201.14 g/mol
单同位素质量: 201.0401483

COMPUTED

结构计算性质

已同步

XLogP: 4
极性表面积: 29.4 Å²
氢键供体: 0
氢键受体: 5
可旋转键: 1
重原子: 14
形式电荷: 0
复杂度: 245

GHS

GHS分类

GHS Classification

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (97.5%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 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.

HAZARDS

危害信息

Hazard Classes and Categories

Acute Tox. 4 (97.5%)；Acute Tox. 4 (97.5%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (97.5%)；Resp. Sens. 1 (97.5%)；STOT SE 3 (97.5%)

ALIASES

名称与别名

共 21 条

3-(Trifluoromethyl)-4-methylphenyl isocyanateRefChem:496343622-315-851903-64-14-Methyl-3-(trifluoromethyl)phenylisocyanate4-isocyanato-1-methyl-2-(trifluoromethyl)benzene4-Methyl-3-(trifluoromethyl)phenyl isocyanateMFCD034272124-methyl-3-trifluoromethylphenyl isocyanateBenzene, 4-isocyanato-1-methyl-2-(trifluoromethyl)-SCHEMBL1403637SCHEMBL30870569DTXSID00392573SBB064741AKOS0100785564-methyl-3-(trifluoromethyl)benzenisocyanateEN300-2725014-Isocyanato-1-methyl-2-trifluoromethyl-benzene3-(Trifluoromethyl)-4-methylphenyl isocyanate, 97%4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene, 5-Isocyanato-alpha,alpha,alpha-trifluoro-o-xylene

REACTIONS