4-(trifluoromethyl)cyclohexan-1-ol

• ChemBase ID: 9236
• Molecular Formular: C7H11F3O
• Molecular Mass: 168.1568496
• Monoisotopic Mass: 168.07619963
• SMILES: C1(CCC(CC1)C(F)(F)F)O
• Canonical SMILES: OC1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C7H11F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6,11H,1-4H2
• InChIKey: VJUJYNJEPPWWHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)cyclohexan-1-ol
• IUPAC Traditional name: 4-(trifluoromethyl)cyclohexan-1-ol
• Synonyms: 4-(Trifluoromethyl)cyclohexanol; 4-(Trifluoromethyl)cyclohexan-1-ol; 4-(TRIFLUOROMETHYL)CYCLOHEXANOL

Database IDs

• CAS Number: 30129-18-1
• MDL Number: MFCD00102144
• PubChem SID: 160972543
• PubChem CID: 2779765

CALCULATED PROPERTIES

• Acid pKa: 18.08214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8450068
• LogD (pH = 7.4): 1.8450068
• Log P: 1.8450068
• Molar Refractivity: 34.682 cm^3
• Polarizability: 13.002458 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-75°C/15mm
• Density: 1.23

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%