Basic information
- CAS
75852-55-0- Standard SMILES
COc1ccc(-c2cccc(C(C)C(=O)O)c2)cc1- InChIKey
IDHNIRUPVNMYEF-UHFFFAOYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Names & identifiers
- Preferred name
- 3-Biphenylacetic acid, 4'-methoxy-alpha-methyl-
- IUPAC
- 2-[3-(4-methoxyphenyl)phenyl]propanoic acid
- English name
- 4'-Methoxy-alpha-methyl-3-biphenylacetic acid
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
4'-Methoxy-alpha-methyl-3-biphenylacetic acid75852-55-0BRN 50405743-BIPHENYLACETIC ACID, 4'-METHOXY-alpha-METHYL-RefChem:2771082-(4'-Methoxy-[1,1'-biphenyl]-3-yl)propanoic acid2-[3-(4-methoxyphenyl)phenyl]propanoic acidCHEMBL142608DTXSID109972352-(4'-Methoxy[1,1'-biphenyl]-3-yl)propanoic acidA1-115879[1,1'-Biphenyl]-3-acetic acid, 4'-methoxy-α-methyl-
Database identifiers
- CAS
75852-55-0- PubChem CID
- 53380
- DTXSID
DTXSID10997235- ChEMBL
CHEMBL142608- Nikkaji
- J79.006K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Melting point
- 109 · 109-110.5 °C(Solv: isopropyl ether (108-20-3))
- Boiling point
- 428.8 · 428.8±38.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- pka
- 4.3 · 4.30±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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