Benzoyl isocyanate

HCID 78210CAS 4461-33-0

기본 정보

표준 SMILES: O=C=NC(=O)c1ccccc1
InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N
분자식: C8H5NO2
평균 분자량: 147.13 g/mol
단동위원소 질량: 147.0320284

이름 및 식별자

우선 이름: Benzoyl isocyanate
IUPAC: benzoyl isocyanate
영어명: BENZOYL ISOCYANATE
분자식: C8H5NO2
분자량: 147.13

이름 및 동의어

Benzoyl isocyanate4461-33-0RW47ZKR2X7Methanone, 1-phenyl-1-isocyanato-EINECS 224-717-5NSC-246191DTXSID90196249NSC 246191BENZOIC ACID, ANHYDRIDE WITH ISOCYANIC ACIDRefChem:118781DTXCID50118740224-717-5

이름 더 보기

Benzoyl isocyanate-90%Benzoyl isocyanate (9CI)Benzoyl isocyanate, 90%, techBENZOYL ISOCYANATE, TECH., 90%Benzoyl isocyanate, pract., 95%Benzoyl isocyanate, tech., 90% 5GRBenzoyl isocyanate technical grade, 90%

LURYMYITPCOQAU-UHFFFAOYSA-NBenzoylisocyanateMFCD00002032oxophenylmethanisocyanatebenzoyl isocynatePhCONCONSC246191isocyanato-phenyl-methanone

데이터베이스 식별자

CAS: 4461-33-0
PubChem CID: 78210
DTXSID: DTXSID90196249
UNII: RW47ZKR2X7
EC Number: 224-717-5
Nikkaji: J80.842C

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 188

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 25.9 °C · 25.9°C
끓는 점: 94 · 94-96 °C21 mm Hg(lit.)
밀도: 1.171 g/mL · 1.171 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5514(lit.)
인화점: 162 °F · 162 °F
저장 조건: -20 °C · -20°C
물리적 상태: 고체
색상: 투명하거나 흐릿한 무색또는 흰색
BRN: 878595 · 878595
InChI: 1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N
SMILES: O=C=NC(=O)c1ccccc1

화학적 성질

clear colourless 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 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: UN 2206 6.1/PG 3
HS 번호: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-27-28-36/37/39
포장분류: II
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