2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 272759
• Molecular Formular: C10H8F2O2
• Molecular Mass: 198.1661264
• Monoisotopic Mass: 198.04923594
• SMILES: C1(C(C1)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1CC1c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H8F2O2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)
• InChIKey: CSLVZAGSOJLXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12068235
• PubChem SID: 164328669
• PubChem CID: 21923971

CALCULATED PROPERTIES

• Acid pKa: 3.4933145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26457635
• LogD (pH = 7.4): -1.1146938
• Log P: 2.2626774
• Molar Refractivity: 45.1193 cm^3
• Polarizability: 16.987741 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): 2.164

Product Information

• Purity: 95%