2-(2,6-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid

• ChemBase ID: 279131
• Molecular Formular: C11H10F2O2
• Molecular Mass: 212.1927064
• Monoisotopic Mass: 212.064886
• SMILES: C1(C(C1)C(=O)O)(c1c(F)cccc1F)C
• Canonical SMILES: OC(=O)C1CC1(C)c1c(F)cccc1F
• InChI: InChI=1S/C11H10F2O2/c1-11(5-6(11)10(14)15)9-7(12)3-2-4-8(9)13/h2-4,6H,5H2,1H3,(H,14,15)
• InChIKey: KEZWLMCNLNEKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(2,6-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid
• Synonyms: 2-(2,6-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16744571
• PubChem SID: 164335041
• PubChem CID: 54595156

CALCULATED PROPERTIES

• Acid pKa: 3.6567185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72211164
• LogD (pH = 7.4): -0.759671
• Log P: 2.5627246
• Molar Refractivity: 49.5944 cm^3
• Polarizability: 18.797283 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%