(1R,2R)-2-fluorocyclohexan-1-ol

• ChemBase ID: 16369
• Molecular Formular: C6H11FO
• Molecular Mass: 118.1493432
• Monoisotopic Mass: 118.07939319
• SMILES: C1CC[C@H]([C@@H](C1)O)F
• Canonical SMILES: O[C@@H]1CCCC[C@H]1F
• InChI: InChI=1S/C6H11FO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2/t5-,6-/m1/s1
• InChIKey: LMYKFDDTPIOYQV-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-fluorocyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-fluorocyclohexan-1-ol
• Synonyms: trans-2-Fluorocyclohexanol; trans-2-Fluorocyclohexanol; 反式-2-氟环己醇

Database IDs

• CAS Number: 656-60-0
• MDL Number: MFCD08146648
• PubChem SID: 160979676
• PubChem CID: 12700773

CALCULATED PROPERTIES

• Acid pKa: 13.905273
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0968816
• LogD (pH = 7.4): 1.0968815
• Log P: 1.0968816
• Molar Refractivity: 28.9449 cm^3
• Polarizability: 11.415152 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21°C
• Boiling Point: 166°C; 60°C/12mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%