2-(2-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 292026
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: OC(=O)C1CC1c1c(F)cccc1
• Canonical SMILES: OC(=O)C1CC1c1ccccc1F
• InChI: InChI=1S/C10H9FO2/c11-9-4-2-1-3-6(9)7-5-8(7)10(12)13/h1-4,7-8H,5H2,(H,12,13)
• InChIKey: OLDXGEXZLWOGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(2-Fluorophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 455267-56-8
• MDL Number: MFCD11895893
• PubChem SID: 180677557
• PubChem CID: 21864674

CALCULATED PROPERTIES

• Acid pKa: 3.9372232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5501372
• LogD (pH = 7.4): -1.0739874
• Log P: 2.1199756
• Molar Refractivity: 44.9029 cm^3
• Polarizability: 17.188978 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%