3-Isocyanatobenzonitrile

HCID 2733315

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16413-26-6
표준 SMILES: N#Cc1cccc(N=C=O)c1
InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N
분자식: C8H4N2O
평균 분자량: 144.13 g/mol
단동위원소 질량: 144.03236275

이름 및 식별자

우선 이름: 3-Isocyanatobenzonitrile
IUPAC: 3-isocyanatobenzonitrile
영어명: 3-Cyanophenyl isocyanate
분자식: C8H4N2O
분자량: 144.13

이름 및 동의어

3-isocyanatobenzonitrileRefChem:502810627-259-83-Cyanophenyl isocyanate16413-26-63-CyanophenylisocyanateBenzonitrile, 3-isocyanato-MFCD00013856M-CYANOPHENYL ISOCYANATE3-isocyanatobenzenecarbonitrilem-cyanophenylisocyanate3-isocyanato-benzonitrile

이름 더 보기

3-Cyanophenyl3-ISOCYANATO BENZONITRILE3-Cyanophenyl isocyanate, 97% 5GR

4-hydroxy-isophthalonitrile3-Cyanophenylisocyanate 97%SCHEMBL1414493-Cyanophenyl isocyanate,97%3-Cyanophenyl isocyanate, 97%DTXSID60369842ALBB-007572GEO-00847

데이터베이스 식별자

CAS: 16413-26-6
PubChem CID: 2733315
DTXSID: DTXSID60369842
EC Number: 627-259-8
Nikkaji: J266.788F

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 53.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 221

물리화학적 성질

녹는점: 51 · 51-54 °C(lit.)
끓는 점: 262.72 °C · 262.72°C (rough estimate)
밀도: 1.2851 · 1.2851 (rough estimate)
굴절률: 1.49 · 1.4900 (estimate)
물리적 상태: 저융점 고체
색상: 황백색에서 약간 노란색을 띤다
BRN: 3089117 · 3089117
InChI: 1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N
SMILES: O=C=Nc1cccc(c1)C#N

화학적 성질

Off-white to slightly yellow low melting solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

안전 데이터

wgk: 3
ridadr: 2206
HS 번호: 29291000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 7-26-27-37/39-36/37/39
포장분류: II
위험 등급: 6.1
위험 참고 사항: 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: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Cyanophenyl isocyanate serves as a starting reagent in the synthesis of R/S-4-(3-chlorophenylaminocarbonylamino)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran and 1-(3-cyanophenyl)-3-(2-methoxy-6-pentadecylbenzyl)urea.