1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 306913
• Molecular Formular: C12H13FO2
• Molecular Mass: 208.2288232
• Monoisotopic Mass: 208.08995788
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FO2/c1-11(2)7-12(11,10(14)15)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: RIOYANNPRFBSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 915921-31-2
• MDL Number: MFCD08691455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5293428
• LogD (pH = 7.4): -0.14425972
• Log P: 2.976037
• Molar Refractivity: 53.879 cm^3
• Polarizability: 20.843153 Å^3
• Polar Surface Area: 37.3 Å^2