2-(3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl)malononitrile
Basic information
- CAS
353267-33-1- Standard SMILES
COc1ccc(C(CC(=O)c2ccc(Cl)cc2)C(C#N)C#N)cc1- InChIKey
FZOCWTJIZMLWSE-UHFFFAOYSA-N- Molecular formula
- C19H15ClN2O2
- Average molar mass
- 338.8 g/mol
- Monoisotopic mass
- 338.0822054
Names & identifiers
- Preferred name
- 2-(3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl)malononitrile
- IUPAC
- 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl]propanedinitrile
- English name
- 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl]malononitrile
- Molecular formula
- C19H15ClN2O2
- Molecular weight
- 338.79
Names & synonyms
353267-33-12-(3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl)malononitrile2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl]propanedinitrile2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl]malononitrileAKOS002345114VU0549448-1AI-211/09901014F9995-1224Propanedinitrile, 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-oxopropyl]-
Database identifiers
- CAS
353267-33-1- PubChem CID
- 4286459
- EC Number
- 123-046-4
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 73.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 500
Physicochemical properties
- Melting point
- 132 · 132-133 °C
- Boiling point
- 586.1 · 586.1±50.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, 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. 3 (100%)
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Related reactions
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Compound notes
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