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

• ChemBase ID: 815166
• Molecular Formular: C9H8FNO2
• Molecular Mass: 181.1637232
• Monoisotopic Mass: 181.05390672
• SMILES: C1(CC1)(C(=O)O)c1nccc(c1)F
• Canonical SMILES: OC(=O)C1(CC1)c1nccc(c1)F
• InChI: InChI=1S/C9H8FNO2/c10-6-1-4-11-7(5-6)9(2-3-9)8(12)13/h1,4-5H,2-3H2,(H,12,13)
• InChIKey: PVXZNFUKLCABSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060809-49-5

CALCULATED PROPERTIES

• Acid pKa: 2.8618805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64164144
• LogD (pH = 7.4): -1.8694698
• Log P: 0.5557939
• Molar Refractivity: 42.3264 cm^3
• Polarizability: 16.351942 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%