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

• ChemBase ID: 247329
• Molecular Formular: C11H10F2O2
• Molecular Mass: 212.1927064
• Monoisotopic Mass: 212.064886
• SMILES: C1(c2c(cc(cc2)F)F)(C(=O)O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C1(CCC1)C(=O)O
• InChI: InChI=1S/C11H10F2O2/c12-7-2-3-8(9(13)6-7)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
• InChIKey: QKVNQFZPTFMULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,4-difluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(2,4-difluorophenyl)cyclobutane-1-carboxylic acid; 1-(2,4-DIFLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• MDL Number: MFCD11037028
• PubChem SID: 164303239
• PubChem CID: 64560987

CALCULATED PROPERTIES

• Acid pKa: 3.5373712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0205226
• LogD (pH = 7.4): -0.38764313
• Log P: 2.9762414
• Molar Refractivity: 49.6727 cm^3
• Polarizability: 18.796135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.603

Product Information

• Purity: 95%; 98%