2-amino-1-(3,4-difluorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 286610
• Molecular Formular: C9H12ClF2NO
• Molecular Mass: 223.6474864
• Monoisotopic Mass: 223.05754813
• SMILES: c1(cc(c(cc1)F)F)C(C(N)C)O.Cl
• Canonical SMILES: CC(C(c1ccc(c(c1)F)F)O)N.Cl
• InChI: InChI=1S/C9H11F2NO.ClH/c1-5(12)9(13)6-2-3-7(10)8(11)4-6;/h2-5,9,13H,12H2,1H3;1H
• InChIKey: JINOPQABKUPGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-difluorophenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,4-difluorophenyl)propan-1-ol hydrochloride
• Synonyms: 2-amino-1-(3,4-difluorophenyl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22056505
• PubChem SID: 180672141
• PubChem CID: 73994902

CALCULATED PROPERTIES

• Acid pKa: 13.753554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8000311
• LogD (pH = 7.4): -0.7437682
• Log P: 1.1706582
• Molar Refractivity: 45.3455 cm^3
• Polarizability: 17.394794 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%