2-amino-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 10478
• Molecular Formular: C3H3F6NO
• Molecular Mass: 183.0524392
• Monoisotopic Mass: 183.01188304
• SMILES: NC(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: NC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C3H3F6NO/c4-2(5,6)1(10,11)3(7,8)9/h11H,10H2
• InChIKey: KENSSLIXPGVLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-amino-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: 2-Aminohexafluoropropan-2-ol (38% in acetonitrile); 2-Aminohexafluoropropan-2-ol

Database IDs

• CAS Number: 31253-34-6
• MDL Number: MFCD00053173
• PubChem SID: 160973785
• PubChem CID: 2782456

CALCULATED PROPERTIES

• Acid pKa: 6.7026606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1284238
• LogD (pH = 7.4): 0.3801831
• Log P: 1.1548166
• Molar Refractivity: 21.9565 cm^3
• Polarizability: 8.479655 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%