1-fluorocyclohexane-1-carboxylic acid

• ChemBase ID: 95132
• Molecular Formular: C7H11FO2
• Molecular Mass: 146.1594432
• Monoisotopic Mass: 146.07430781
• SMILES: O=C(C1(CCCCC1)F)O
• Canonical SMILES: OC(=O)C1(F)CCCCC1
• InChI: InChI=1S/C7H11FO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5H2,(H,9,10)
• InChIKey: KPHYQWGKSTZREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluorocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-fluorocyclohexane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-fluorocyclohexane; 1-Fluorocyclohexane-1-carboxylic acid; 1-Fluorocylcohexanecarboxylic acid

Database IDs

• CAS Number: 117169-31-0
• MDL Number: MFCD08751334
• PubChem SID: 162081782
• PubChem CID: 11094762

CALCULATED PROPERTIES

• Acid pKa: 4.0018206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3701816
• LogD (pH = 7.4): -1.2801092
• Log P: 1.8779157
• Molar Refractivity: 33.7078 cm^3
• Polarizability: 13.225458 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%