5-Chloro-2-methylphenyl isocyanate

HCID 2769632CAS 40411-27-6

기본 정보

표준 SMILES: Cc1ccc(Cl)cc1N=C=O
InChIKey: XEMUTFNBAICJEO-UHFFFAOYSA-N
분자식: C8H6ClNO
평균 분자량: 167.59 g/mol
단동위원소 질량: 167.01379149

이름 및 식별자

우선 이름: 5-Chloro-2-methylphenyl isocyanate
IUPAC: 4-chloro-2-isocyanato-1-methylbenzene
영어명: 5-Chloro-2-methylphenyl isocyanate
분자식: C8H6ClNO
분자량: 167.59

이름 및 동의어

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

이름 더 보기

5-Chloro-2-methylphenyl isocyanate 98%5-Chloro-2-methylphenyl isocyanate ,99%

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 177

물리화학적 성질

끓는 점: 115 °C/5 · 115 °C/5 mmHg (lit.)
밀도: 1.226 g/mL · 1.226 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.556(lit.)
인화점: 227 °F · 227 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 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

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도5-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)

일반 설명5-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.