3-(2,4-Dichlorophenyl)-3-oxopropanenitrile

HCID 13630728CAS 39528-61-5

Substructure search Find similar structures

Basic information

Standard SMILES: N#CCC(=O)c1ccc(Cl)cc1Cl
InChIKey: AKSMJAXTUMPWCX-UHFFFAOYSA-N
Molecular formula: C9H5Cl2NO
Average molar mass: 214.04 g/mol
Monoisotopic mass: 212.97481914

Names & identifiers

Preferred name: 3-(2,4-Dichlorophenyl)-3-oxopropanenitrile
IUPAC: 3-(2,4-dichlorophenyl)-3-oxopropanenitrile
English name: 3-(2',4'-Dichlorophenyl)-3-oxopropanenitrile
Molecular formula: C9H5Cl2NO
Molecular weight: 214.05

Names & synonyms

39528-61-53-(2,4-dichlorophenyl)-3-oxopropanenitrileDTXSID10545452RefChem:490040DTXCID90496236844-313-82,4-DichlorobenzoylacetonitrileMFCD026579763-(2,4-Dichloro-phenyl)-3-oxo-propionitrile3-(2',4'-DICHLOROPHENYL)-3-OXOPROPANENITRILE2,4-Dichloro-b-oxo-benzenepropanenitrileSCHEMBL954348

Show more names

2,4-Dichlorophenacyl cyanide2,4-di chloro benzoylacetinitrileBenzenepropanenitrile, 2,4-dichloro-β-oxo-Benzenepropanenitrile, 2,4-dichloro-b-oxo-2-chloro-3-(4-chlorophenyl)-3-oxopropanenitrile

SCHEMBL294876462,4-dichloro-benzoylacetonitrileSBB019458STK662210AKOS000167786SB37007ST4148081CS-0216350

Database identifiers

CAS: 39528-61-5
PubChem CID: 13630728
DTXSID: DTXSID10545452
EC Number: 844-313-8
Nikkaji: J2.448.858F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 245

Physicochemical properties

Boiling point: 350.7 · 350.7±32.0 °C(Predicted)
Density: 1.383 · 1.383±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6 · 6.00±0.14(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H312-H332-H315-H302-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
HS Code: 2926907090 · 2926907090

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H312-H332-H315-H302-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501