naphthalene-2,7-dicarboxylic acid

• ChemBase ID: 293776
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: O=C(c1ccc2ccc(C(=O)O)cc2c1)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)cc(cc2)C(=O)O
• InChI: InChI=1S/C12H8O4/c13-11(14)8-3-1-7-2-4-9(12(15)16)6-10(7)5-8/h1-6H,(H,13,14)(H,15,16)
• InChIKey: WPUMVKJOWWJPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,7-dicarboxylic acid
• IUPAC Traditional name: naphthalene-2,7-dicarboxylic acid
• Synonyms: Naphthalene-2,7-dicarboxylic acid; 2,7-Naphthalenedicarboxylic acid

Database IDs

• CAS Number: 2089-89-6
• PubChem SID: 180679307
• PubChem CID: 11790598

CALCULATED PROPERTIES

• Acid pKa: 3.6874363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7623196
• LogD (pH = 7.4): -4.0526237
• Log P: 2.2778883
• Molar Refractivity: 57.0206 cm^3
• Polarizability: 22.483011 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%