4-fluorocyclohexane-1-carboxylic acid

• ChemBase ID: 58875
• Molecular Formular: C7H11FO2
• Molecular Mass: 146.1594432
• Monoisotopic Mass: 146.07430781
• SMILES: C1(CCC(CC1)F)C(=O)O
• Canonical SMILES: FC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C7H11FO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)
• InChIKey: IUMDEBKXOXPBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-fluorocyclohexane-1-carboxylic acid
• Synonyms: 4-Fluorocyclohexane-1-carboxylic acid; 4-fluorocyclohexanecarboxylic acid

Database IDs

• CAS Number: 174771-54-1; 95233-41-3
• MDL Number: MFCD13189574
• PubChem SID: 162063638
• PubChem CID: 11999998

CALCULATED PROPERTIES

• Acid pKa: 4.564847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41277596
• LogD (pH = 7.4): -1.361297
• Log P: 1.3945297
• Molar Refractivity: 33.8233 cm^3
• Polarizability: 13.224179 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%