1-(4-chloropyridin-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 815137
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: C1(CC1)(C(=O)O)c1nccc(c1)Cl
• Canonical SMILES: OC(=O)C1(CC1)c1nccc(c1)Cl
• InChI: InChI=1S/C9H8ClNO2/c10-6-1-4-11-7(5-6)9(2-3-9)8(12)13/h1,4-5H,2-3H2,(H,12,13)
• InChIKey: JXQYPMWRNMZPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridin-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chloropyridin-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(4-chloropyridin-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1060808-99-2

CALCULATED PROPERTIES

• Acid pKa: 2.6804926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18251455
• LogD (pH = 7.4): -1.4110485
• Log P: 1.4848135
• Molar Refractivity: 46.9148 cm^3
• Polarizability: 18.521511 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%