2,2-difluoro-1-methylcyclopropan-1-ol

• ChemBase ID: 51441
• Molecular Formular: C4H6F2O
• Molecular Mass: 108.0866464
• Monoisotopic Mass: 108.03867125
• SMILES: C1(C(C1)(F)F)(O)C
• Canonical SMILES: CC1(O)CC1(F)F
• InChI: InChI=1S/C4H6F2O/c1-3(7)2-4(3,5)6/h7H,2H2,1H3
• InChIKey: UOFSYGHRPVHLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1-methylcyclopropan-1-ol
• IUPAC Traditional name: 2,2-difluoro-1-methylcyclopropan-1-ol
• Synonyms: (±)-2,2-Difluoro-1-methylcyclopropanol

Database IDs

• CAS Number: 1241675-78-4
• MDL Number: MFCD16140208
• PubChem SID: 162056204
• PubChem CID: 55280132

CALCULATED PROPERTIES

• Acid pKa: 12.558748
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6211875
• LogD (pH = 7.4): 0.6211845
• Log P: 0.62118757
• Molar Refractivity: 19.7205 cm^3
• Polarizability: 7.736641 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%