4-Butylphenyl isocyanate

HCID 2796313CAS 69342-47-8

기본 정보

표준 SMILES: CCCCc1ccc(N=C=O)cc1
InChIKey: LJJRXPXDTAUVQU-UHFFFAOYSA-N
분자식: C11H13NO
평균 분자량: 175.23 g/mol
단동위원소 질량: 175.09971404

이름 및 식별자

우선 이름: 4-Butylphenyl isocyanate
IUPAC: 1-butyl-4-isocyanatobenzene
영어명: 4-n-Butylphenyl isocyanate
분자식: C11H13NO
분자량: 175.23

이름 및 동의어

4-Butylphenyl isocyanateRefChem:520643625-960-369342-47-81-butyl-4-isocyanatobenzene4-N-Butylphenyl Isocyanate4-n-BUTYLPHENYLISOCYANATEMFCD000138821-butyl-4-isocyanato-benzeneIsocyanic Acid 4-Butylphenyl Ester4-butylbenzenisocyanateB3205

이름 더 보기

ZINC02170350483400_ALDRICHP-BUTYLPHENYL ISOCYANATE4-Butylphenyl Isocyanate >Benzene, 1-butyl-4-isocyanato-Benzene, 1-butyl-4-isocyanato- (9CI)

Benzene, 1-butyl-4-isocyanato-4-(n-butyl)phenyl isocyanateSCHEMBL5980234-Butylphenyl isocyanate, 97%DTXSID10383831ALBB-003031SBB046956AKOS005171082

데이터베이스 식별자

CAS: 69342-47-8
PubChem CID: 2796313
DTXSID: DTXSID10383831
EC Number: 625-960-3
Nikkaji: J267.415G

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 177

물리화학적 성질

끓는 점: 108 °C3 · 108 °C3 mm Hg(lit.)
밀도: 0.992 g/mL · 0.992 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.517(lit.)
인화점: 227 °F · 227 °F
물리적 상태: 투명한 액체
색상: Colorless to Light yellow to Light orange
BRN: 390859 · 390859

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.