Isocyanic acid, p-methoxybenzyl-

HCID 187910CAS 56651-60-6

기본 정보

표준 SMILES: COc1ccc(CN=C=O)cc1
InChIKey: QRBHVARIMDDOOV-UHFFFAOYSA-N
분자식: C9H9NO2
평균 분자량: 163.17 g/mol
단동위원소 질량: 163.06332853

이름 및 식별자

우선 이름: Isocyanic acid, p-methoxybenzyl-
IUPAC: 1-(isocyanatomethyl)-4-methoxybenzene
영어명: 4-Methoxybenzyl isocyanate
분자식: C9H9NO2
분자량: 163.17

이름 및 동의어

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

이름 더 보기

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%

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 38.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

물리화학적 성질

끓는 점: 60 · 60-66 °C/0.6 mmHg (lit.)
밀도: 1.143 g/mL · 1.143 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.433(lit.)
인화점: 230 °F · >230 °F
저장 조건: 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

화학적 성질

clear colourless 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 43 reports by companies from 5 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: UN 2206PSN1B 6.1 / PGIII
HS 번호: 29291090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi
safety_code: 26-36/37/39-37/39
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: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도4-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

일반 설명4-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.