4-フェノキシフェニルイソシアナート

4-Phenoxyphenyl isocyanate

HCID 2734896

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59377-19-4
標準SMILES: O=C=Nc1ccc(Oc2ccccc2)cc1
InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N
分子式: C13H9NO2
平均分子量: 211.22 g/mol
単同位体質量: 211.06332853

名称と識別子

優先名称: 4-Phenoxyphenyl isocyanate
IUPAC: 1-isocyanato-4-phenoxybenzene
現地名: 4-フェノキシフェニルイソシアナート
英語名: 4-Phenoxyphenyl isocyanate
分子式: C13H9NO2
分子量: 211.22

名称と別名

4-Phenoxyphenyl isocyanate59377-19-4DTXSID70370560RefChem:295411DTXCID50321595626-491-71-isocyanato-4-phenoxybenzene4-Phenoxyphenylisocyanate1-isocyanato-4-phenoxy-benzeneBenzene, 1-isocyanato-4-phenoxy-MFCD00013876p-phenoxyphenylisocyanate

名称をさらに表示

4-フェノキシフェニルイソシアナートイソシアン酸4-フェノキシフェニルイソシアン酸4-フェノキシフェニル, 98%1-イソシアナト-4-フェノキシベンゼンp-Phenoxyphenyl isocyanate4-Isocyanatodiphenyl ether4-Phenoxyphenyl isocyanate 98%4-Phenoxyphenyl isocyanate,98%4-phenoxyphenylisonitrileacidester4-Phenoxyphenyl isocyanate, 98% 5GR4-Phenoxyphenyl isocyanate, 98% 1GR

4-phenoxy phenyl isocyanate4-phenyloxyphenyl isocyanate1-isocyanato-4-phenoxy benzene4-Phenoxyphenyl isocyanate, 98%AKOS0052067084-phenoxybenzenisocyanate4-phenoxyphenyl-isocyanateFT-0619373

データベース識別子

CAS: 59377-19-4
PubChem CID: 2734896
DTXSID: DTXSID70370560
EC Number: 626-491-7
Nikkaji: J308.901K

物性

構造計算による物性

XLogP: 4.5
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: 3
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 247

物理化学的性質

沸点: 170 °C/3 · 170 °C/3 mmHg (lit.)
比重(密度): 1.169 g/mL · 1.169 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.595(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
BRN: 393196 · 393196
InChI: 1S/C13H9NO2/c15-10-14-11-6-8-13(9-7-11)16-12-4-2-1-3-5-12/h1-9H
InChIKey: PNBUGOFIKAHZRW-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc(Oc2ccccc2)cc1
CAS データベース: 59377 · 59377-19-4(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to slightly yellow liquid

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, P316, 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 45 reports by companies from 5 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 2206 6.1/PG 3
hs_code: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
packing_group: III
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

化学と産業

応用分野 · 2 件

使用4-Phenoxyphenyl Isocyanate is a reagent used for the preparation of piperazinylquinazoline ureas by condensation of piperazinylquinazoline with aryl isocyanates. It is also reported to be used for the synthesis and evaluation of urea-based indazoles.

一般的な説明4-Phenoxyphenyl isocyanate, also known as 1-isocyanato-4-phenoxybenzene, is an aryl isocyanate. Its enthalpy of vaporization at boiling point has been reported.