Methyl 3-oxo-2,3-diphenylpropanoate
Basic information
- CAS
54108-62-2- Standard SMILES
COC(=O)C(C(=O)c1ccccc1)c1ccccc1- InChIKey
UNDMMNILNUQQOV-UHFFFAOYSA-N- Molecular formula
- C16H14O3
- Average molar mass
- 254.28 g/mol
- Monoisotopic mass
- 254.0942943
Names & identifiers
- Preferred name
- Methyl 3-oxo-2,3-diphenylpropanoate
- IUPAC
- methyl 3-oxo-2,3-diphenylpropanoate
- English name
- Benzenepropanoic acid, b-oxo-a-phenyl-, methyl ester
- Molecular formula
- C16H14O3
- Molecular weight
- 254.28056
Names & synonyms
methyl 3-oxo-2,3-diphenylpropanoate54108-62-2DTXSID80304775RefChem:355139DTXCID90255906Ipratropium Bromide Impurity 31NSC167257Ipratropium Impurity 42SCHEMBL13158250UNDMMNILNUQQOV-UHFFFAOYSA-NNSC-167257Adipic Acid Impurity 13
Show more names
Ipratropium bromide iMpurit 17Benzenepropanoic acid, b-oxo-a-phenyl-, methyl esterBenzenepropanoic acid, β-oxo-α-phenyl-, methyl ester
Database identifiers
- CAS
54108-62-2- PubChem CID
- 296776
- DTXSID
DTXSID80304775- Nikkaji
- J1.071.360I
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 75 °C · 75 °C
- Boiling point
- 365.1 · 365.1±22.0 °C(Predicted)
- Density
- 1.161 · 1.161±0.06 g/cm3(Predicted)
- pka
- 9.62 · 9.62±0.26(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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