(3,3-difluorocyclobutyl)methanol

• ChemBase ID: 65102
• Molecular Formular: C5H8F2O
• Molecular Mass: 122.1132264
• Monoisotopic Mass: 122.05432132
• SMILES: C1(CC(C1)CO)(F)F
• Canonical SMILES: OCC1CC(C1)(F)F
• InChI: InChI=1S/C5H8F2O/c6-5(7)1-4(2-5)3-8/h4,8H,1-3H2
• InChIKey: MDZKTVVUZBIKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-difluorocyclobutyl)methanol
• IUPAC Traditional name: (3,3-difluorocyclobutyl)methanol
• Synonyms: (3,3-Difluorocyclobutyl)methanol

Database IDs

• CAS Number: 681128-39-2
• MDL Number: MFCD11877861
• PubChem SID: 162030841
• PubChem CID: 45480377

CALCULATED PROPERTIES

• Acid pKa: 15.450773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.19342507
• LogD (pH = 7.4): 0.19342506
• Log P: 0.19342507
• Molar Refractivity: 25.4001 cm^3
• Polarizability: 9.500258 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%