3-amino-1,1,1-trifluoropropan-2-ol hydrochloride

• ChemBase ID: 99168
• Molecular Formular: C3H7ClF3NO
• Molecular Mass: 165.5419896
• Monoisotopic Mass: 165.01682619
• SMILES: OC(C(F)(F)F)CN.Cl
• Canonical SMILES: NCC(C(F)(F)F)O.Cl
• InChI: InChI=1S/C3H6F3NO.ClH/c4-3(5,6)2(8)1-7;/h2,8H,1,7H2;1H
• InChIKey: DHSCPPZGIAEZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoropropan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-1,1,1-trifluoropropan-2-ol hydrochloride
• Synonyms: 2-Hydroxy-3,3,3-trifluoropropylamine hydrochloride; 3-Amino-1,1,1-trifluoropropan-2-ol hydrochloride 97+%; 3-amino-1,1,1-trifluoropropan-2-ol hydrochloride

Database IDs

• CAS Number: 3832-24-4
• MDL Number: MFCD07784296
• PubChem SID: 162085459
• PubChem CID: 23290109

CALCULATED PROPERTIES

• Acid pKa: 11.221954
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.266696
• LogD (pH = 7.4): -2.1860847
• Log P: -0.30069757
• Molar Refractivity: 21.3314 cm^3
• Polarizability: 8.1587515 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C; 154-155°C
• Hydrophobicity(logP): -0.372

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%