4-[(E)-2-(4-carboxyphenyl)diazen-1-yl]benzoic acid

• ChemBase ID: 57843
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: c1cc(ccc1C(=O)O)/N=N/c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10N2O4/c17-13(18)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)/b16-15+
• InChIKey: NWHZQELJCLSKNV-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-carboxyphenyl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 4-[(E)-2-(4-carboxyphenyl)diazen-1-yl]benzoic acid
• Synonyms: 4,4'-(E)-Diazene-1,2-diyldibenzoic acid

Database IDs

• MDL Number: MFCD00496621
• PubChem SID: 162062606
• PubChem CID: 11471

CALCULATED PROPERTIES

• Acid pKa: 3.6529634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5868536
• LogD (pH = 7.4): -2.6754432
• Log P: 3.6943054
• Molar Refractivity: 74.8894 cm^3
• Polarizability: 26.269756 Å^3
• Polar Surface Area: 99.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false