biphenylene-2,6-dicarboxylic acid

• ChemBase ID: 76473
• Molecular Formular: C14H8O4
• Molecular Mass: 240.21092
• Monoisotopic Mass: 240.04225874
• SMILES: OC(=O)c1cc2c(cc1)c1cc(ccc21)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1c2cc(cc1)C(=O)O
• InChI: InChI=1S/C14H8O4/c15-13(16)7-1-3-9-11(5-7)10-4-2-8(14(17)18)6-12(9)10/h1-6H,(H,15,16)(H,17,18)
• InChIKey: CYISDYQPECMUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: biphenylene-2,6-dicarboxylic acid
• IUPAC Traditional name: biphenylene-2,6-dicarboxylic acid
• Synonyms: Biphenylene-2,6-dicarboxylic acid

Database IDs

• CAS Number: 65330-85-0
• MDL Number: MFCD02258857
• PubChem SID: 162041377
• PubChem CID: 22140294

CALCULATED PROPERTIES

• Acid pKa: 3.687547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4257541
• LogD (pH = 7.4): -3.7167704
• Log P: 2.6096165
• Molar Refractivity: 64.7848 cm^3
• Polarizability: 26.551485 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 350°C