3-(pyridin-2-yl)benzoic acid

• ChemBase ID: 66413
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(c1cc(ccc1)c1ccccn1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccccn1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15)
• InChIKey: IRXFQXMHMRTLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(pyridin-2-yl)benzoic acid
• Synonyms: 3-Pyridin-2-yl-benzoic acid; 3-(Pyridin-2-yl)benzoic acid

Database IDs

• CAS Number: 4467-07-6
• MDL Number: MFCD05864807
• PubChem SID: 162032151
• PubChem CID: 5152592

CALCULATED PROPERTIES

• Acid pKa: 3.7456357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8875924
• LogD (pH = 7.4): -0.7226631
• Log P: 1.6428927
• Molar Refractivity: 55.9215 cm^3
• Polarizability: 22.71473 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%