CAS 21667-64-1 3-(3-Nitrophenyl)-3-oxopropanenitrile (HCID 12382744)

기본 정보

CAS: 21667-64-1
표준 SMILES: N#CCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: OTZUXMACTFIJAZ-UHFFFAOYSA-N
분자식: C9H6N2O3
평균 분자량: 190.16 g/mol
단동위원소 질량: 190.03784206

이름 및 식별자

우선 이름: 3-(3-Nitrophenyl)-3-oxopropanenitrile
IUPAC: 3-(3-nitrophenyl)-3-oxopropanenitrile
현지명: 3-니트로벤조일라세토니트릴
영어명: 3-Nitrobenzoylacetonitrile
분자식: C9H6N2O3
분자량: 190.16

이름 및 동의어

3-(3-nitrophenyl)-3-oxopropanenitrile21667-64-1DTXSID60495554RefChem:492178DTXCID60446364812-863-83-NITROBENZOYLACETONITRILEMFCD00067918m-nitrobenzoylacetonitrile2-(3-nitrobenzoyl)acetonitrileSCHEMBL40476412-(3-nitrobenzoyl)-acetonitrile

이름 더 보기

3-니트로벤조일라세토니트릴β-Oxo-3-nitrobenzenepropanenitrileBenzenepropanenitrile, 3-nitro-β-oxo-Benzenepropanenitrile, 3-nitro-b-oxo-3-(3-NITRO-PHENYL)-3-OXO-PROPIONITRILE

SBB019421STK661728AKOS000194104AB027613-(3-nitrophenyl)-3-oxo-propanenitrilePS-10533ST4148046CS-0312408

데이터베이스 식별자

CAS: 21667-64-1
PubChem CID: 12382744
DTXSID: DTXSID60495554
EC Number: 812-863-8
Nikkaji: J267.201D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 86.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 286

물리화학적 성질

저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 노란색에서 진한 노란색까지

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.