CAS 16588-75-3 Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)- (HCID 11983909)

基本情報

CAS: 16588-75-3
標準SMILES: COc1ccc(C(F)(F)F)cc1N=C=O
InChIKey: YMQVJIXUIXHEGG-UHFFFAOYSA-N
分子式: C9H6F3NO2
平均分子量: 217.14 g/mol
単同位体質量: 217.03506309

名称と識別子

優先名称: Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-
IUPAC: 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene
英語名: 2-METHOXY-5-TRIFLUOROMETHYLPHENYL ISOCYANATE
分子式: C9H6F3NO2
分子量: 217.14

名称と別名

Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-RefChem:56257816588-75-32-isocyanato-1-methoxy-4-(trifluoromethyl)benzene2-METHOXY-5-TRIFLUOROMETHYLPHENYL ISOCYANATE2-methoxy-5-trifluoromethylphenylisocyanateMFCD07644613Methoxy-5-(trifluoromethyl)phenyl isocyanate2-methoxy-5-(trifluoromethyl)phenyl isocyanateSCHEMBL178010SCHEMBL30313140DTXSID20475170

名称をさらに表示

RMA-137LeterMovir-019Letermovir Impurity 38Benzoylchloride,4-chloro-6-fluoro-162-Methoxy-5-trifluoromethyl isocyanate2-methoxy-5-trifluoromethl phenyl isolyanate

CS-M2408AKOS037650394CS-14743DA-25997SY2770645-(trifluoromethyl)-methoxyphenyl isocyanate2-Isocyanato-1-methoxy-4-trifluoromethylbenzene5-(trifluoromethyl)-2-methoxyphenyl isocyanate

データベース識別子

CAS: 16588-75-3
PubChem CID: 11983909
DTXSID: DTXSID20475170
EC Number: 639-941-2

物性

構造計算による物性

XLogP: 3.6
極性表面積: 38.7 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 261

物理化学的性質

沸点: 100 · 100-103℃ (10 Torr)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3
InChIKey: YMQVJIXUIXHEGG-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(C(F)(F)F)C=C1N=C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.