1-(2,4-difluorophenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 244496
• Molecular Formular: C12H12F2O2
• Molecular Mass: 226.2192864
• Monoisotopic Mass: 226.08053606
• SMILES: C1(c2c(cc(cc2)F)F)(C(=O)O)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H12F2O2/c13-8-3-4-9(10(14)7-8)12(11(15)16)5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,15,16)
• InChIKey: BEFDRJJXJDRECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11037087
• PubChem SID: 164300406
• PubChem CID: 64561179

CALCULATED PROPERTIES

• Acid pKa: 3.690233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6125677
• LogD (pH = 7.4): 0.11142806
• Log P: 3.42081
• Molar Refractivity: 54.2737 cm^3
• Polarizability: 20.60957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.162

Product Information

• Purity: 95%