1-(3-fluorophenyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 263466
• Molecular Formular: C13H15FO2
• Molecular Mass: 222.2554032
• Monoisotopic Mass: 222.10560794
• SMILES: C1(C(=O)O)(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C13H15FO2/c14-11-6-4-5-10(9-11)13(12(15)16)7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,15,16)
• InChIKey: RIQOIHJORXEGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(3-fluorophenyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD00800625
• PubChem SID: 164319376
• PubChem CID: 736132

CALCULATED PROPERTIES

• Acid pKa: 4.18361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3884673
• LogD (pH = 7.4): 0.67813516
• Log P: 3.7226768
• Molar Refractivity: 58.6583 cm^3
• Polarizability: 22.675016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%