1-(3,4-difluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802699
• Molecular Formular: C11H10F2O2
• Molecular Mass: 212.1927064
• Monoisotopic Mass: 212.064886
• SMILES: C1(CCC1)(C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1(CCC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H10F2O2/c12-8-3-2-7(6-9(8)13)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
• InChIKey: WTMPBGKYNWHYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,4-difluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,4-DIFLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 633317-58-5

CALCULATED PROPERTIES

• Acid pKa: 3.5389445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0220375
• LogD (pH = 7.4): -0.38714382
• Log P: 2.9762414
• Molar Refractivity: 49.6727 cm^3
• Polarizability: 18.79427 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%