CAS 4640-41-9 4,5-Dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile (HCID 299493)

기본 정보

CAS: 4640-41-9
표준 SMILES: N#Cc1c(O)c(Cl)c(Cl)c(O)c1C#N
InChIKey: QNDGAROPZNKYNK-UHFFFAOYSA-N
분자식: C8H2Cl2N2O2
평균 분자량: 229.02 g/mol
단동위원소 질량: 227.94933266

이름 및 식별자

우선 이름: 4,5-Dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
IUPAC: 4,5-dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
영어명: 4,5-dichloro-3,6-dihydroxy-phthalonitrile
분자식: C8H2Cl2N2O2
분자량: 229.02

이름 및 동의어

4,5-dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrileRefChem:507673610-300-94640-41-94,5-Dichloro-3,6-dihydroxy-phthalonitrile4,5-Dichloro-3,6-dihydroxyphthalonitrileFinasteride Impurity 82,3-dichloro-5,6-dicyanohydroquinone4,5-Dichloro-3,6-dihydroxy-1,2-benzenedicarbonitrile2,3-Dicyano-5,6-dichlorohydroquinoneNSC172566orb3181374

이름 더 보기

Finasteride GTBrexpiprazole Impurity 54dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile4,5-Dichloro-3,6-dihydroxyphthalonitrile 4640-41-91,2-Benzenedicarbonitrile, 4,5-dichloro-3,6-dihydroxy-4,5-dichloro-3,6-dihydroxyphthalonitrile? (Brexpiprazole Impurity）

SCHEMBL1573448SCHEMBL10960655SCHEMBL29842862QNDGAROPZNKYNK-UHFFFAOYSA-DTXSID803059042,3-Dicyano-1,4-dihydroxybenzeneNSC 172566NSC-172566

데이터베이스 식별자

CAS: 4640-41-9
PubChem CID: 299493
DTXSID: DTXSID80305904
EC Number: 610-300-9
Nikkaji: J261.928H

물성

구조 계산 물성

XLogP: 3
극성 표면적: 88 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 14
형식 전하: 0
복잡도: 286

물리화학적 성질

녹는점: 265 °C · 265 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
끓는 점: 365.8 · 365.8±42.0 °C(Predicted)
밀도: 1.8 · 1.80±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 3.79 · 3.79±0.33(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.