3-benzoylpyridine-2-carboxylic acid

• ChemBase ID: 150191
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1ccc(cc1)C(=O)c1cccnc1C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1C(=O)c1ccccc1
• InChI: InChI=1S/C13H9NO3/c15-12(9-5-2-1-3-6-9)10-7-4-8-14-11(10)13(16)17/h1-8H,(H,16,17)
• InChIKey: YERHKEWRHQIXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-benzoylpyridine-2-carboxylic acid
• Synonyms: 3-Benzoylpyridine-2-carboxylic acid; 3-苯甲酰吡啶-2-羧酸

Database IDs

• CAS Number: 64362-32-9
• MDL Number: MFCD00209545
• PubChem SID: 162244352; 24866439
• PubChem CID: 726941

CALCULATED PROPERTIES

• Acid pKa: 0.79477566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3939153
• LogD (pH = 7.4): -1.0564147
• Log P: 1.3286576
• Molar Refractivity: 61.3608 cm^3
• Polarizability: 23.420532 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H9NO3

DETAILS

Sigma Aldrich - 422576

Packaging
1 g in glass bottle