4-(Trifluoromethyl)benzyl isocyanate

HCID 22337699

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基本情報

CAS: 102422-55-9
標準SMILES: O=C=NCc1ccc(C(F)(F)F)cc1
InChIKey: MBBQXHDBRSSIKS-UHFFFAOYSA-N
分子式: C9H6F3NO
平均分子量: 201.14 g/mol
単同位体質量: 201.04014847

名称と識別子

優先名称: 4-(Trifluoromethyl)benzyl isocyanate
IUPAC: 1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
英語名: 4-Trifluoromethylbenzylisocyanate
分子式: C9H6F3NO
分子量: 201.15

名称と別名

4-(Trifluoromethyl)benzyl isocyanateRefChem:517139688-598-5102422-55-94-Trifluoromethylbenzylisocyanate1-(isocyanatomethyl)-4-(trifluoromethyl)benzeneBenzene, 1-(isocyanatomethyl)-4-(trifluoromethyl)-MFCD07779315Benzene,1-(isocyanatomethyl)-4-(trifluoromethyl)-SCHEMBL1648872DTXSID50624952GEO-02377

名称をさらに表示

Trifluoromethyl Benzylisocyanate3-(Trifluoromethyl)benzylhydrazide4-(Trifluoromethyl)benzyl isocyanate 95%1-(trifluoromethyl)-4-(isocyanatomethyl)benzene

SBB092729[4-(trifiuoromethyl)benzyl]isocyanate[4-(trifluoromethyl)benzyl]isocyanateAKOS005255206[4-(trifluoromethyl) benzyl]isocyanateFT07920AS-33231SY024325

データベース識別子

CAS: 102422-55-9
PubChem CID: 22337699
DTXSID: DTXSID50624952
EC Number: 688-598-5

物性

構造計算による物性

XLogP: 3.5
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: 2
重原子数: 14
形式電荷: 0
複雑度: 225

物理化学的性質

沸点: 212 ℃ · 212℃
比重(密度): 1.21 · 1.21
闪点: 89 ℃ · 89℃
貯蔵温度: -20 °C · Storage temp. -20°C
外見: liquid
色: Colourless

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.