4-(2-phenyldiazen-1-yl)benzoic acid

• ChemBase ID: 150364
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C13H10N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,(H,16,17)
• InChIKey: CSPTZWQFHBVOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenyldiazen-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2-phenyldiazen-1-yl)benzoic acid
• Synonyms: 4-(Phenylazo)benzoic acid; 偶氮苯-4-苯甲酸

Database IDs

• CAS Number: 1562-93-2
• EC Number: 216-347-8
• MDL Number: MFCD00020348
• PubChem SID: 162244525; 24871636
• PubChem CID: 15276

CALCULATED PROPERTIES

• Acid pKa: 3.9540489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.482997
• LogD (pH = 7.4): 0.8518478
• Log P: 4.036722
• Molar Refractivity: 67.6332 cm^3
• Polarizability: 23.885273 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-250 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5N=NC6H4CO2H

DETAILS

Sigma Aldrich - 479624

Packaging
1 g in glass bottle