3-(pyridin-4-yl)benzoic acid

• ChemBase ID: 66414
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C(=O)(c1cc(ccc1)c1ccncc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccncc1
• InChI: InChI=1S/C12H9NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,(H,14,15)
• InChIKey: IYGIZNZSONLPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4385-78-8
• MDL Number: MFCD05864808
• PubChem SID: 162032152
• PubChem CID: 2795562

CALCULATED PROPERTIES

• Acid pKa: 3.8816068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6551419
• LogD (pH = 7.4): -0.9495257
• Log P: 1.1214992
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.710598 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267.7-268.4°C

Safety Information

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

Product Information

• Purity: 95+%; 97%