biphenylene-2-carboxylic acid

• ChemBase ID: 76470
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: OC(=O)c1cc2c(cc1)c1ccccc21
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1c2cccc1
• InChI: InChI=1S/C13H8O2/c14-13(15)8-5-6-11-9-3-1-2-4-10(9)12(11)7-8/h1-7H,(H,14,15)
• InChIKey: ZREZLKUCHWESDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: biphenylene-2-carboxylic acid
• IUPAC Traditional name: biphenylene-2-carboxylic acid
• Synonyms: Biphenylene-2-carboxylic acid

Database IDs

• CAS Number: 93103-69-6
• MDL Number: MFCD01456852
• PubChem SID: 162041374
• PubChem CID: 853150

CALCULATED PROPERTIES

• Acid pKa: 3.994278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4370575
• LogD (pH = 7.4): -0.21030916
• Log P: 2.9520335
• Molar Refractivity: 57.5286 cm^3
• Polarizability: 24.332064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-226°C