3-(2,4-Dichlorophenyl)-3-oxopropanenitrile
Basic information
- CAS
39528-61-5- 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 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
13 records
Compound notes
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