Basic information
- CAS
893734-55-9- Standard SMILES
N#CCc1ccc(-c2ccc(C(=O)O)cc2)cc1- InChIKey
MUXHMXSQPLTKBU-UHFFFAOYSA-N- Molecular formula
- C15H11NO2
- Average molar mass
- 237.25 g/mol
Names & identifiers
- Preferred name
- 4'-(Cyanomethyl)[1,1'-biphenyl]-4-carboxylic acid
- IUPAC
- 4-[4-(cyanomethyl)phenyl]benzoic acid
- English name
- 4'-(Cyanomethyl)[1,1'-biphenyl]-4-carboxylic acid
- Molecular formula
- C15H11NO2
- Molecular weight
- 237.25
Names & synonyms
4'-(Cyanomethyl)[1,1'-biphenyl]-4-carboxylic acid893734-55-9SCHEMBL3634999ALBB-036733AKOS004116268AKOS BAR-0922[1,1′-Biphenyl]-4-carboxylic acid, 4′-(cyanomethyl)-
Database identifiers
- CAS
893734-55-9
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Boiling point
- 461.837 · 461.837±38.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.131 · 4.131±0.10(predicted)
Chemistry & industry
Suppliers2 total
CHIMMED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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