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

• ChemBase ID: 275943
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: C1(C(C1)C(=O)O)c1c(F)cccc1F
• Canonical SMILES: OC(=O)C1CC1c1c(F)cccc1F
• InChI: InChI=1S/C10H8F2O2/c11-7-2-1-3-8(12)9(7)5-4-6(5)10(13)14/h1-3,5-6H,4H2,(H,13,14)
• InChIKey: ALIVUKPICDOVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12068234
• PubChem SID: 164331853
• PubChem CID: 43810261

CALCULATED PROPERTIES

• Acid pKa: 3.4933367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26459765
• LogD (pH = 7.4): -1.1146872
• Log P: 2.2626774
• Molar Refractivity: 45.1193 cm^3
• Polarizability: 16.989521 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.234

Product Information

• Purity: 95%