イソシアン酸4-ジメチルアミノフェニル

4-(Dimethylamino)phenyl isocyanate

HCID 2733372

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16315-59-6
標準SMILES: CN(C)c1ccc(N=C=O)cc1
InChIKey: YZEHDFBYSOKBED-UHFFFAOYSA-N
分子式: C9H10N2O
平均分子量: 162.19 g/mol
単同位体質量: 162.07931294

名称と識別子

優先名称: 4-(Dimethylamino)phenyl isocyanate
IUPAC: 4-isocyanato-N,N-dimethylaniline
現地名: イソシアン酸4-ジメチルアミノフェニル
英語名: 4-DIMETHYLAMINOPHENYL ISOCYANATE
分子式: C9H10N2O
分子量: 162.19

名称と別名

4-(Dimethylamino)phenyl isocyanateRefChem:515984626-663-116315-59-64-isocyanato-N,N-dimethylaniline4-DIMETHYLAMINOPHENYL ISOCYANATE4-DimethlaminophenylisocyanateBenzenamine, 4-isocyanato-N,N-dimethyl-MFCD00673054(4-isocyanato-phenyl)-dimethyl-amine4-Dimethlaminophenyl isocyanate4-Isocyanato-N,N-dimethyl-benzenamine

名称をさらに表示

イソシアン酸4-ジメチルアミノフェニル4-(ジメチルアミノ)フェニルイソシアナート4-(Dimethylamino)phenyl isocyanate,97%4-(DIMETHYLAMINO)PHENYL ISOCYANATE 97%4-(Dimethylamino)phenyl isocyanate, GC 97%4-(DiMethylaMino)phenyl isocyanate, 97% 500MG4-DIMETHYLAMINOPHENYL ISOCYANATE ISO 9001：2015 REACH

4-dimethylaminophenylisocyanateSCHEMBL1639924-dimethylamino-phenylisocyanate4-Isocyanato-N,N-dimethylanilin4-(dimethylamino)benzenisocyanate4-(dimethylamino)phenylisocyanate4-dimethylamino phenyl isocyanate4-dimethylamino-phenyl-isocyanate

データベース識別子

CAS: 16315-59-6
PubChem CID: 2733372
DTXSID: DTXSID90369870
EC Number: 626-663-1
Nikkaji: J2.164.453F

物性

構造計算による物性

XLogP: 3.4
極性表面積: 32.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 177

物理化学的性質

融点: 36 · 36-40 °C(lit.)
沸点: 66 °C0.3 · 66 °C0.3 mm Hg(lit.)
比重(密度): 1.1436 · 1.1436 (rough estimate)
屈折率: 1.56 · 1.5600 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: -20 °C · -20°C
酸解離定数(Pka): 4.34 · 4.34±0.24(Predicted)

化学的性質

化学的特性beige to brown crystalline low melting solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 3335
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1

化学と産業

応用分野 · 1 件

一般的な説明4-(Dimethylamino)phenyl isocyanate, also known as 4-isocyanato-N,N-dimethylaniline, is an organic building block containing an isocyanate group. Its freezing point, density and refractive index are 311.15K, 1.1436g/cm3 and 1.5600 respectively. The mechanism of hydrolysis of 4-(dimethylamino)phenyl isocyanate has been studied.