2,2-difluoroacetonitrile

• ChemBase ID: 97597
• Molecular Formular: C2HF2N
• Molecular Mass: 77.0328464
• Monoisotopic Mass: 77.00770548
• SMILES: N#CC(F)F
• Canonical SMILES: FC(C#N)F
• InChI: InChI=1S/C2HF2N/c3-2(4)1-5/h2H
• InChIKey: DQFXLCKTFSDWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroacetonitrile
• IUPAC Traditional name: 2,2-difluoroacetonitrile
• Synonyms: Difluoroacetonitrile

Database IDs

• CAS Number: 359-12-6
• MDL Number: MFCD01673031
• PubChem SID: 162084194
• PubChem CID: 120219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.24927711
• LogD (pH = 7.4): 0.24927711
• Log P: 0.24927711
• Molar Refractivity: 11.7618 cm^3
• Polarizability: 4.1917133 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 23°C
• Density: 1.113

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4811

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