2-(5-chloropyridin-2-yl)benzoic acid

• ChemBase ID: 43753
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: c1(c(c2ncc(cc2)Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccc(nc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C12H8ClNO2/c13-8-5-6-11(14-7-8)9-3-1-2-4-10(9)12(15)16/h1-7H,(H,15,16)
• InChIKey: CRTRPPBWTMUCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropyridin-2-yl)benzoic acid
• IUPAC Traditional name: 2-(5-chloropyridin-2-yl)benzoic acid
• Synonyms: 2-(5-Chloro-2-pyridinyl)benzenecarboxylic acid

Database IDs

• MDL Number: MFCD11100219
• PubChem SID: 162048516
• PubChem CID: 23120577

CALCULATED PROPERTIES

• Acid pKa: 3.4295528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9711387
• LogD (pH = 7.4): -0.35035017
• Log P: 2.8762858
• Molar Refractivity: 60.7263 cm^3
• Polarizability: 24.582365 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C; 193-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%