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

基本情報

CAS: 4640-41-9
標準SMILES: N#Cc1c(O)c(Cl)c(Cl)c(O)c1C#N
InChIKey: QNDGAROPZNKYNK-UHFFFAOYSA-N
分子式: C8H2Cl2N2O2
平均分子量: 229.02 g/mol
単同位体質量: 227.94933266

名称と識別子

優先名称: 4,5-Dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
IUPAC: 4,5-dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
英語名: 4,5-dichloro-3,6-dihydroxy-phthalonitrile
分子式: C8H2Cl2N2O2
分子量: 229.02

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 3
極性表面積: 88 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 286

物理化学的性質

融点: 265 °C · 265 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
沸点: 365.8 · 365.8±42.0 °C(Predicted)
比重(密度): 1.8 · 1.80±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 3.79 · 3.79±0.33(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.