5-クロロ-2-メチルフェニルイソシアナート

5-Chloro-2-methylphenyl isocyanate

HCID 2769632

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 40411-27-6
標準SMILES: Cc1ccc(Cl)cc1N=C=O
InChIKey: XEMUTFNBAICJEO-UHFFFAOYSA-N
分子式: C8H6ClNO
平均分子量: 167.59 g/mol
単同位体質量: 167.01379149

名称と識別子

優先名称: 5-Chloro-2-methylphenyl isocyanate
IUPAC: 4-chloro-2-isocyanato-1-methylbenzene
現地名: 5-クロロ-2-メチルフェニルイソシアナート
英語名: 5-Chloro-2-methylphenyl isocyanate
分子式: C8H6ClNO
分子量: 167.59

名称と別名

5-Chloro-2-methylphenyl isocyanate40411-27-6DTXSID00377805RefChem:302443DTXCID60328833626-018-44-chloro-2-isocyanato-1-methylbenzene5-CHLORO-2-METHYLPHENYLISOCYANATE4-Chloro-2-isocyanatotolueneBenzene, 4-chloro-2-isocyanato-1-methyl-MFCD000199135-chloro-2-methylbenzenisocyanate

名称をさらに表示

5-クロロ-2-メチルフェニルイソシアナート4-クロロ-2-イソシアナト-1-メチルベンゼンイソシアン酸5-クロロ-2-メチルフェニル5-Chloro-2-methylphenyl isocyanate 98%5-Chloro-2-methylphenyl isocyanate ,99%

SCHEMBL232482-methyl-5-chlorophenylisocyanateALBB-007512CS0064GEO-00725SBB0488495-Chloro-2-methylphenylisocyanate98%AKOS005171674

データベース識別子

CAS: 40411-27-6
PubChem CID: 2769632
DTXSID: DTXSID00377805
EC Number: 626-018-4
Nikkaji: J267.301K

物性

構造計算による物性

XLogP: 3.7
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: 1
重原子数: 11
形式電荷: 0
複雑度: 177

物理化学的性質

沸点: 115 °C/5 · 115 °C/5 mmHg (lit.)
比重(密度): 1.226 g/mL · 1.226 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.556(lit.)
闪点: 227 °F · 227 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
色: Clear, colourless
BRN: 2691112 · 2691112
InChI: 1S/C8H6ClNO/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
InChIKey: XEMUTFNBAICJEO-UHFFFAOYSA-N
SMILES: Cc1ccc(Cl)cc1N=C=O
CAS データベース: 40411 · 40411-27-6(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (88.6%): 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 44 reports by companies from 4 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 (88.6%)

安全データ

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
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: 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5-Chloro-2-methylphenyl isocyanate may be used in the synthesis of:N-(5-chloro-2-methyphenyl)-N′-(1-methylethyl)-thioureaN-(5-chloro-2-methyphenyl)-N′-(1-methylethyl)-urea5-chloro-2-methylphenylcarbamoylated cyclodextrin (CD) chiral stationary phase (CSP)

一般的な説明5-Chloro-2-methylphenyl isocyanate, also known as 4-chloro-2-isocyanato-1-methylbenzene, is an organic building block containing an isocyanate group. Its Raman spectra, infrared spectra, ab initio and density functional theory (DFT) calculations have been reported.