2-amino-1-(2-chloro-6-fluorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 285182
• Molecular Formular: C9H12Cl2FNO
• Molecular Mass: 240.1020832
• Monoisotopic Mass: 239.02799759
• SMILES: c1(C(C(N)C)O)c(F)cccc1Cl.Cl
• Canonical SMILES: CC(C(c1c(F)cccc1Cl)O)N.Cl
• InChI: InChI=1S/C9H11ClFNO.ClH/c1-5(12)9(13)8-6(10)3-2-4-7(8)11;/h2-5,9,13H,12H2,1H3;1H
• InChIKey: FIBXGUCANKDWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-chloro-6-fluorophenyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-chloro-6-fluorophenyl)propan-1-ol hydrochloride
• Synonyms: 2-amino-1-(2-chloro-6-fluorophenyl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20731209
• PubChem SID: 180670713
• PubChem CID: 56828100

CALCULATED PROPERTIES

• Acid pKa: 13.347384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3132917
• LogD (pH = 7.4): -0.13355419
• Log P: 1.6320009
• Molar Refractivity: 49.9339 cm^3
• Polarizability: 19.5774 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%