2,2-difluoroethan-1-amine

• ChemBase ID: 9130
• Molecular Formular: C2H5F2N
• Molecular Mass: 81.0646064
• Monoisotopic Mass: 81.03900561
• SMILES: C(CN)(F)F
• Canonical SMILES: NCC(F)F
• InChI: InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2
• InChIKey: OVRWUZYZECPJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethan-1-amine
• IUPAC Traditional name: 2,2-difluoroethanamine
• Synonyms: 2,2-Difluoroethylamine; 1-Amino-2,2-difluoroethane; 2,2-Difluoroethylamine 94%

Database IDs

• CAS Number: 430-67-1
• MDL Number: MFCD00798137
• PubChem SID: 160972437
• PubChem CID: 136274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1617
• LogD (pH = 7.4): -0.5356382
• Log P: -0.15912312
• Molar Refractivity: 14.4792 cm^3
• Polarizability: 5.6316657 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-67°C; 67.5-68.5°C
• Density: 1.15

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%