Basic information
- CAS
344280-12-2- Standard SMILES
O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1- InChIKey
JPDTZXQICAHODL-UHFFFAOYSA-N- Molecular formula
- C16H13ClO3
- Average molar mass
- 288.72 g/mol
Names & identifiers
- Preferred name
- 2-(3-Chlorophenyl)-4-oxo-4-phenylbutanoic acid
- IUPAC
- 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid
- English name
- 2-(3-Chlorophenyl)-4-oxo-4-phenylbutanoic acid
- Molecular formula
- C16H13ClO3
- Molecular weight
- 288.73
Names & synonyms
2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid344280-12-2MFCD00664378Bionet2_000852Oprea1_782645MLS001165234SCHEMBL7828242CHEMBL1538453HMS1366G16HMS2866P11SBB053597AKOS005070954
Show more names
Benzenebutanoic acid, α-(3-chlorophenyl)-γ-oxo-
7J-517SSMR000549700CS-03276642-(3-chlorophenyl)-4-oxo-4-phenylbutanoicacid2-(3-chlorophenyl)-4-oxo-4-phenyl-butanoic acidF727116
Database identifiers
- CAS
344280-12-2- ChEMBL
CHEMBL1538453
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Melting point
- 159 · 159-161°C
- Boiling point
- 475.3 · 475.3±40.0 °C(Predicted)
- Density
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- pka
- 3.65 · 3.65±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P302+P352-P304+P340-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Suppliers2 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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