3-(pyridin-3-yl)benzoic acid

• ChemBase ID: 10790
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(c1cc(ccc1)c1cnccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1cccnc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-4-1-3-9(7-10)11-5-2-6-13-8-11/h1-8H,(H,14,15)
• InChIKey: PXASTGBSGPFLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(pyridin-3-yl)benzoic acid
• Synonyms: 3-pyrid-3-ylbenzoic acid; 3-(3-Pyridinyl)benzoic acid; 3-(3-Carboxyphenyl)pyridine; 3-(Pyridin-3-yl)benzoic acid 95%; 3-Pyridin-3-yl-benzoic acid

Database IDs

• CAS Number: 4385-77-7
• MDL Number: MFCD03426512
• PubChem SID: 160974097
• PubChem CID: 2795575

CALCULATED PROPERTIES

• Acid pKa: 3.9073753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6038765
• LogD (pH = 7.4): -1.0294183
• Log P: 1.2300192
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.712791 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%