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

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Basic information

CAS: 4640-41-9
Standard SMILES: N#Cc1c(O)c(Cl)c(Cl)c(O)c1C#N
InChIKey: QNDGAROPZNKYNK-UHFFFAOYSA-N
Molecular formula: C8H2Cl2N2O2
Average molar mass: 229.02 g/mol
Monoisotopic mass: 227.94933266

Names & identifiers

Preferred name: 4,5-Dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
IUPAC: 4,5-dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
English name: 4,5-dichloro-3,6-dihydroxy-phthalonitrile
Molecular formula: C8H2Cl2N2O2
Molecular weight: 229.02

Names & synonyms

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

Show more names

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

Database identifiers

CAS: 4640-41-9

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 88 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 286

Physicochemical properties

Melting point: 265 °C · 265 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
Boiling point: 365.8 · 365.8±42.0 °C(Predicted)
Density: 1.8 · 1.80±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 3.79 · 3.79±0.33(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

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.