1-Isocyanato-2-phenylbenzene

HCID 222280CAS 17337-13-2

기본 정보

표준 SMILES: O=C=Nc1ccccc1-c1ccccc1
InChIKey: IHHUGFJSEJSCGE-UHFFFAOYSA-N
분자식: C13H9NO
평균 분자량: 195.22 g/mol
단동위원소 질량: 195.06841391

이름 및 식별자

우선 이름: 1-Isocyanato-2-phenylbenzene
IUPAC: 1-isocyanato-2-phenylbenzene
영어명: 2-Biphenylyl isocyanate
분자식: C13H9NO
분자량: 195.22

이름 및 동의어

1-isocyanato-2-phenylbenzeneIHHUGFJSEJSCGE-UHFFFAOYSA-RefChem:433315605-677-1InChI=1/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H17337-13-22-Biphenylyl isocyanate2-Biphenylylisocyanate2-Biphenyl Isocyanate2-Isocyanato-biphenyl2-Biphenylisocyanate2-isocyanato-1,1'-biphenyl

이름 더 보기

Revefenacin intermediateNSC 80762-BiphenylIsocyanate>o-Biphenylyl isocyanateRaffinazine impurity 39Revefenacin Impurity 32

2-isocyanatobiphenylIsocyanic Acid 2-Biphenyl EsterMFCD000370871,1'-BIPHENYL, 2-ISOCYANATO-1-Isocyanato-2-phenyl-benzene2-Biphenylyl isocyanate, 98%AKOS0091585372-phenylbenzenisocyanate

데이터베이스 식별자

CAS: 17337-13-2
PubChem CID: 222280
DTXSID: DTXSID30278533
EC Number: 605-677-1
Nikkaji: J1.391.684E

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 239

물리화학적 성질

녹는점: 56 °C · 56 °C
끓는 점: 92 · 92-94 °C1 mm Hg(lit.)
밀도: 1.138 g/mL · 1.138 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.606(lit.)
인화점: 230 °F · >230 °F
용해도: Chloroform (Soluble)
물리적 상태: 투명한 액체
색상: 무색~연황색
안정성: 흡습성, 수분 민감성
InChI: InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKey: IHHUGFJSEJSCGE-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=CC=C1N=C=O

화학적 성질

CLEAR COLOURLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.