2-amino-1-(4-chlorophenyl)propan-1-ol hydrochloride

• ChemBase ID: 285181
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: C(c1ccc(cc1)Cl)(C(N)C)O.Cl
• Canonical SMILES: OC(c1ccc(cc1)Cl)C(N)C.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-6(11)9(12)7-2-4-8(10)5-3-7;/h2-6,9,12H,11H2,1H3;1H
• InChIKey: WORYXNVAGWFRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09028116
• PubChem SID: 180670712
• PubChem CID: 45357593

CALCULATED PROPERTIES

• Acid pKa: 13.856817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4837246
• LogD (pH = 7.4): -0.44131804
• Log P: 1.489299
• Molar Refractivity: 49.7175 cm^3
• Polarizability: 19.853144 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%