1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 263657
• Molecular Formular: C13H15FO2
• Molecular Mass: 222.2554032
• Monoisotopic Mass: 222.10560794
• SMILES: C1(C(=O)O)(c2ccc(cc2)F)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H15FO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
• InChIKey: XQKPSVJXJIFYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00800627
• PubChem SID: 164319567
• PubChem CID: 736136

CALCULATED PROPERTIES

• Acid pKa: 4.1835423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3884034
• LogD (pH = 7.4): 0.67808986
• Log P: 3.7226768
• Molar Refractivity: 58.6583 cm^3
• Polarizability: 22.675032 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%