1-(Isocyanatomethyl)-4-methylbenzene

HCID 2733388CAS 56651-57-1

기본 정보

표준 SMILES: Cc1ccc(CN=C=O)cc1
InChIKey: KNYDWDHLGFMGCO-UHFFFAOYSA-N
분자식: C9H9NO
평균 분자량: 147.17 g/mol
단동위원소 질량: 147.06841391

이름 및 식별자

우선 이름: 1-(Isocyanatomethyl)-4-methylbenzene
IUPAC: 1-(isocyanatomethyl)-4-methylbenzene
영어명: 4-Methylbenzyl isocyanate
분자식: C9H9NO
분자량: 147.17

이름 및 동의어

56651-57-11-(isocyanatomethyl)-4-methylbenzeneDTXSID00369886RefChem:226743DTXCID50320922626-489-64-Methylbenzyl isocyanate4-methylbenzylisocyanateMFCD00673060(4-methylphenyl)methanisocyanate1-(Isocyanatomethyl)-4-Methyl-BenzeneBenzene, 1-(isocyanatomethyl)-4-methyl-

이름 더 보기

4-Methylbenzyl4-METHYLBENZYL ISOCYANATE 97%4-Methylbenzyl isocyanate,97%4-Methylbenzyl isocyanate ,98%Benzene, 1-isocyanatomethyl-4-methyl-

4-methylbenzyl-isocyanateSCHEMBL436823SCHEMBL291707074-Methylbenzyl isocyanate, 97%1-isocyanatomethyl-4-methyl-benzeneALBB-007534GEO-01779SBB048863

데이터베이스 식별자

CAS: 56651-57-1
PubChem CID: 2733388
DTXSID: DTXSID00369886
EC Number: 626-489-6
Nikkaji: J449.894A

물성

구조 계산 물성

XLogP: 3
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 153

물리화학적 성질

끓는 점: 55 °C/0.5 · 55 °C/0.5 mmHg (lit.)
밀도: 1.052 g/mL · 1.052 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.522(lit.)
인화점: 215 °F · 215 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색~황색으로 투명함
InChI: 1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKey: KNYDWDHLGFMGCO-UHFFFAOYSA-N
SMILES: Cc1ccc(CN=C=O)cc1

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 2206
HS 번호: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn
safety_code: 26-36/37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

일반 설명4-Methylbenzyl isocyanate, also known as p-methylbenzyl isocyanate, is an organic building block containing an isocyanate group. Its vapor pressure has been reported.