CAS 3066-44-2 (Isocyanatomethylene)dibenzene (HCID 4250935)

基本情報

CAS: 3066-44-2
標準SMILES: O=C=NC(c1ccccc1)c1ccccc1
InChIKey: BWLKKFSDKDJGDZ-UHFFFAOYSA-N
分子式: C14H11NO
平均分子量: 209.24 g/mol
単同位体質量: 209.08406397

名称と識別子

優先名称: (Isocyanatomethylene)dibenzene
IUPAC: [isocyanato(phenyl)methyl]benzene
現地名: ジフェニルメチルイソシアナート
英語名: Diphenylmethyl isocyanate 98
分子式: C14H11NO
分子量: 209.24

名称と別名

(isocyanatomethylene)dibenzeneRefChem:406556625-556-7Diphenylmethyl isocyanate3066-44-2[isocyanato(phenyl)methyl]benzenediphenylmethylisocyanate1,1'-(isocyanatomethylene)dibenzeneMFCD01863694Benzene, 1,1'-(isocyanatomethylene)bis-diphenylmethyl-isocyanateDi-phenylmethylisocyanate

名称をさらに表示

ジフェニルメチルイソシアナートDiphenylmethyl isocyanate 98%Diphenylmethyl isocyanate 981,1,-(isocyanatomethylene)dibenzene

diphenylmethane isocyanateSCHEMBL134389Diphenylmethyl isocyanate, 98%SCHEMBL27560901DTXSID70401227BWLKKFSDKDJGDZ-UHFFFAOYSA-N(Phenyl-isocyanato-methyl)-benzeneAKOS009157286

データベース識別子

CAS: 3066-44-2
PubChem CID: 4250935
DTXSID: DTXSID70401227
EC Number: 625-556-7
Nikkaji: J677.780E

物性

構造計算による物性

XLogP: 4.4
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: 2
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 227

物理化学的性質

沸点: 298 °C · 298 °C (lit.)
比重(密度): 1.105 g/mL · 1.105 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.579(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
InChI: 1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
InChIKey: BWLKKFSDKDJGDZ-UHFFFAOYSA-N
SMILES: O=C=NC(c1ccccc1)c2ccccc2

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, 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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN2206
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 23-26-36
hazard_class: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids