3,3-difluorocyclobutane-1-carbonitrile

• ChemBase ID: 65363
• Molecular Formular: C5H5F2N
• Molecular Mass: 117.0967064
• Monoisotopic Mass: 117.03900561
• SMILES: C1C(CC1(F)F)C#N
• Canonical SMILES: N#CC1CC(C1)(F)F
• InChI: InChI=1S/C5H5F2N/c6-5(7)1-4(2-5)3-8/h4H,1-2H2
• InChIKey: RCXLAPBURAMYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluorocyclobutane-1-carbonitrile
• IUPAC Traditional name: 3,3-difluorocyclobutane-1-carbonitrile
• Synonyms: 3,3-Difluorocyclobutanecarbonitrile

Database IDs

• CAS Number: 86770-80-1
• MDL Number: MFCD10001482
• PubChem SID: 162031102
• PubChem CID: 13082391

CALCULATED PROPERTIES

• Acid pKa: 17.591581
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5458242
• LogD (pH = 7.4): 0.5458242
• Log P: 0.5458242
• Molar Refractivity: 24.219 cm^3
• Polarizability: 8.735593 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%