2-(pyridin-3-yl)benzoic acid

• ChemBase ID: 50275
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1(c(c2cnccc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1cccnc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
• InChIKey: DRGNPLUCFXKUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)benzoic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)benzoic acid
• Synonyms: 3-(2-Carboxyphenyl)pyridine; 2-(Pyridin-3-yl)benzoic acid 97%; 2-(3-Pyridinyl)benzoic acid; 2-Pyridin-3-yl-benzoic acid; 2-(Pyridin-3-yl)benzoic acid

Database IDs

• CAS Number: 134363-45-4
• MDL Number: MFCD03426511
• PubChem SID: 162055038
• PubChem CID: 2760505

CALCULATED PROPERTIES

• Acid pKa: 3.488396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36498132
• LogD (pH = 7.4): -1.1706358
• Log P: 1.1017938
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.717932 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187.5-188.5°C

Safety Information

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

Product Information

• Purity: 95+%; 97%