1-(イソシアナトメチル)-4-メトキシベンゼン

Isocyanic acid, p-methoxybenzyl-

HCID 187910

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 56651-60-6
標準SMILES: COc1ccc(CN=C=O)cc1
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
分子式: C9H9NO2
平均分子量: 163.17 g/mol
単同位体質量: 163.06332853

名称と識別子

優先名称: Isocyanic acid, p-methoxybenzyl-
IUPAC: 1-(isocyanatomethyl)-4-methoxybenzene
現地名: 1-(イソシアナトメチル)-4-メトキシベンゼン
英語名: 4-Methoxybenzyl isocyanate
分子式: C9H9NO2
分子量: 163.17

名称と別名

56651-60-6p-Methoxybenzyl isocyanateIsocyanic acid, p-methoxybenzyl-DTXSID50205220RefChem:791720DTXCID501277114-Methoxybenzyl isocyanate1-(isocyanatomethyl)-4-methoxybenzene4-MethoxybenzylisocyanateMFCD00673064Benzene, 1-(isocyanatomethyl)-4-methoxy-(4-methoxyphenyl)methanisocyanate

名称をさらに表示

1-(イソシアナトメチル)-4-メトキシベンゼンイソシアン酸4-メトキシベンジル,4-メトキシベンジルイソシアナートイソシアン酸4-メトキシベンジル4-METHOXYBENZYL ISOCYANATE 98%4-Methoxybenzyl isocyanate ,98%1-(Isocyanatomethyl)-4-methoxybenzene, 4-(Isocyanatomethyl)phenyl methyl ether, 4-(Isocyanatomethyl)anisole

1-(isocyanatomethyl)-4-methoxy-benzenep-methoxybenzylisocyanatep-metoxybenzyl-isocyanate4-methoxybenyl isocyanatep-methoxybenzyl-isocyanate4-Methoxybenzyl isocyanate,SCHEMBL53724-Methoxybenzyl isocyanate,99%

データベース識別子

CAS: 56651-60-6
PubChem CID: 187910
DTXSID: DTXSID50205220
EC Number: 628-280-5
Nikkaji: J1.921.057J

物性

構造計算による物性

XLogP: 2.7
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: 12
形式電荷: 0
複雑度: 167

物理化学的性質

沸点: 60 · 60-66 °C/0.6 mmHg (lit.)
比重(密度): 1.143 g/mL · 1.143 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.433(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
InChI: InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
SMILES: C1(CN=C=O)=CC=C(OC)C=C1
CAS データベース: 56651 · 56651-60-6(CAS DataBase Reference)

化学的性質

化学的特性clear colourless to 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, 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 43 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 2206PSN1B 6.1 / PGIII
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
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: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

使用4-Methoxybenzyl isocyanate (p-Methoxybenzyl isocyanate) may be used in the synthesis of 1-(4-methoxybenzyl)-3-{2-[(4-nitrophenyl)amino]ethyl}urea and 1-(4-methoxybenzyl)-3-{2-[(5-nitropyridin-2-yl)amino]ethyl} urea.It may be used in the multi-step synthesis of:diimidazodiazepine containing 5:7:5-fused heterocycle2-deoxy-2-ureido-D-ribo-hexulofuranosonamidebicyclic guanidine core of batzelladine A

一般的な説明4-Methoxybenzyl isocyanate (PMBNCO), also known as p-methoxybenzyl isocyanate, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported.