(1-fluorocyclohexyl)methanol

• ChemBase ID: 97742
• Molecular Formular: C7H13FO
• Molecular Mass: 132.1759232
• Monoisotopic Mass: 132.09504326
• SMILES: FC1(CCCCC1)CO
• Canonical SMILES: OCC1(F)CCCCC1
• InChI: InChI=1S/C7H13FO/c8-7(6-9)4-2-1-3-5-7/h9H,1-6H2
• InChIKey: CLRVUZYFZVVVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-fluorocyclohexyl)methanol
• IUPAC Traditional name: (1-fluorocyclohexyl)methanol
• Synonyms: (1-Fluorocyclohex-1-yl)methanol; 1-Fluoro-1-(hydroxymethyl)cyclohexane; 1-Fluorocyclohexyl-methanol; (1-Fluorocyclohexyl)Methanol

Database IDs

• CAS Number: 117169-30-9
• PubChem SID: 162084301
• PubChem CID: 18342450

CALCULATED PROPERTIES

• Acid pKa: 14.039507
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4054519
• LogD (pH = 7.4): 1.4054519
• Log P: 1.4054519
• Molar Refractivity: 33.7653 cm^3
• Polarizability: 13.238425 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%