1-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 802697
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: C1(CC1)(C(=O)O)c1c(c(ccc1)F)F
• Canonical SMILES: OC(=O)C1(CC1)c1cccc(c1F)F
• InChI: InChI=1S/C10H8F2O2/c11-7-3-1-2-6(8(7)12)10(4-5-10)9(13)14/h1-3H,4-5H2,(H,13,14)
• InChIKey: AZLLDERTVHHERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,3-difluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(2,3-DIFLUOROPHENYL)CYCLOPROPANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3650491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41071582
• LogD (pH = 7.4): -0.87981504
• Log P: 2.5316727
• Molar Refractivity: 45.0717 cm^3
• Polarizability: 16.98599 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%