2-(3-chloropyridin-2-yl)acetic acid

• ChemBase ID: 293714
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: O=C(O)Cc1ncccc1Cl
• Canonical SMILES: OC(=O)Cc1ncccc1Cl
• InChI: InChI=1S/C7H6ClNO2/c8-5-2-1-3-9-6(5)4-7(10)11/h1-3H,4H2,(H,10,11)
• InChIKey: SAIMEUZXAQIFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropyridin-2-yl)acetic acid
• IUPAC Traditional name: (3-chloropyridin-2-yl)acetic acid
• Synonyms: 2-(3-Chloropyridin-2-yl)acetic acid

Database IDs

• CAS Number: 885167-73-7
• PubChem SID: 180679245
• PubChem CID: 23288283

CALCULATED PROPERTIES

• Acid pKa: 3.3271766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92590857
• LogD (pH = 7.4): -2.0678658
• Log P: 0.99862784
• Molar Refractivity: 39.6415 cm^3
• Polarizability: 15.599604 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%