4-(pyridin-3-yl)benzoic acid

• ChemBase ID: 10791
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(c1ccc(cc1)c1cnccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
• InChIKey: GYUKEVKPDRXPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(pyridin-3-yl)benzoic acid
• Synonyms: 4-pyrid-3-ylbenzoic acid; 4-Pyridin-3-yl-benzoic acid; 4-Pyridin-3-ylbenzoic acid 97%; 4-(3-Pyridinyl)benzoic acid

Database IDs

• CAS Number: 4385-75-5
• MDL Number: MFCD03426513
• PubChem SID: 160974098
• PubChem CID: 1515244

CALCULATED PROPERTIES

• Acid pKa: 3.9115057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63267016
• LogD (pH = 7.4): -1.0088342
• Log P: 1.2421559
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.713541 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271-274°C

Safety Information

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

Product Information

• Purity: 97%