methyl 3,3-difluorocyclobutane-1-carboxylate

• ChemBase ID: 63329
• Molecular Formular: C6H8F2O2
• Molecular Mass: 150.1233264
• Monoisotopic Mass: 150.04923594
• SMILES: COC(=O)C1CC(F)(F)C1
• Canonical SMILES: COC(=O)C1CC(C1)(F)F
• InChI: InChI=1S/C6H8F2O2/c1-10-5(9)4-2-6(7,8)3-4/h4H,2-3H2,1H3
• InChIKey: KXPLKLQVORGLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-difluorocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 3,3-difluorocyclobutane-1-carboxylate
• Synonyms: Methyl 3,3-difluoro-cyclobutanecarboxylate

Database IDs

• CAS Number: 1234616-13-7
• MDL Number: MFCD17015922
• PubChem SID: 162029068
• PubChem CID: 56592987

CALCULATED PROPERTIES

• Acid pKa: 17.67193
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.63376945
• LogD (pH = 7.4): 0.63376945
• Log P: 0.63376945
• Molar Refractivity: 30.0088 cm^3
• Polarizability: 11.558468 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%