Basic information
- CAS
15397-33-8- Standard SMILES
O=CCC(=O)c1ccccc1- InChIKey
HCSDAMGBOVWGEO-UHFFFAOYSA-N- Molecular formula
- C9H8O2
- Average molar mass
- 148.16 g/mol
- Monoisotopic mass
- 148.05242949
Names & identifiers
- Preferred name
- Benzoylacetaldehyde
- IUPAC
- 3-oxo-3-phenylpropanal
- English name
- 3-Oxo-3-phenyl-propionaldehyde
- Molecular formula
- C9H8O2
- Molecular weight
- 148.16
Names & synonyms
benzoylacetaldehyde15397-33-8DTXSID30303854RefChem:328332DTXCID602549863-Oxo-3-phenylpropanal3-OXO-3-PHENYL-PROPIONALDEHYDE3-Phenyl-3-oxopropanalSCHEMBL305090SCHEMBL571114CHEMBL483270SCHEMBL4380822
Show more names
Benzenepropanal, β-oxo-N-(2-Chloro-4-pyrimidinyl)-N-(2-phenylethyl)amine
HCSDAMGBOVWGEO-UHFFFAOYSA-NZB0539AKOS009234352LS-13592
Database identifiers
- CAS
15397-33-8- PubChem CID
- 294433
- DTXSID
DTXSID30303854- ChEMBL
CHEMBL483270- Nikkaji
- J625.894H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Melting point
- 77 · 77-78 °C
- Boiling point
- 259.4 · 259.4±23.0 °C(Predicted)
- Density
- 1.099 · 1.099±0.06 g/cm3(Predicted)
- pka
- 5.15 · 5.15±0.23(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H319
- Precautionary statements
- 261 · P261-P264-P280-P333+P313-P337+P313
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H317-H319
- Precautionary statements
- P261-P264-P280-P333+P313-P337+P313
Chemistry & industry
Suppliers5 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
上海昂提生物科技有限公司13764913901 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
Related reactions
3 records
Compound notes
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