2-chloro-5-(pyridin-2-yl)benzoic acid

• ChemBase ID: 243300
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: c1(cc(c2ncccc2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)c1ccccn1
• InChI: InChI=1S/C12H8ClNO2/c13-10-5-4-8(7-9(10)12(15)16)11-3-1-2-6-14-11/h1-7H,(H,15,16)
• InChIKey: SNQIOWXZSAAIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyridin-2-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(pyridin-2-yl)benzoic acid
• Synonyms: 2-chloro-5-(pyridin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD18855389
• PubChem SID: 164299210
• PubChem CID: 57422926

CALCULATED PROPERTIES

• Acid pKa: 2.862997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7018671
• LogD (pH = 7.4): -0.40238872
• Log P: 1.6357051
• Molar Refractivity: 60.7263 cm^3
• Polarizability: 24.583923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%