1-(2-fluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 97849
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: Fc1ccccc1C1(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccccc1F
• InChI: InChI=1S/C11H11FO2/c12-9-5-2-1-4-8(9)11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: SUVDKDZUAMNVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-(2-fluorophenyl)cyclobutane; 1-(2-Fluorophenyl)cyclobutane-1-carboxylic acid; 1-(2-FLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 151157-48-1
• PubChem SID: 162084378
• PubChem CID: 22722124

CALCULATED PROPERTIES

• Acid pKa: 3.9484837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.274539
• LogD (pH = 7.4): -0.35432956
• Log P: 2.8335395
• Molar Refractivity: 49.4563 cm^3
• Polarizability: 19.013664 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%