1-(3-chlorophenyl)propan-2-amine hydrochloride

• ChemBase ID: 258268
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: c1(cc(Cl)ccc1)CC(N)C.Cl
• Canonical SMILES: CC(Cc1cccc(c1)Cl)N.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-7(11)5-8-3-2-4-9(10)6-8;/h2-4,6-7H,5,11H2,1H3;1H
• InChIKey: FTQFHXURUUGDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(3-chlorophenyl)propan-2-amine hydrochloride
• Synonyms: 1-(3-chlorophenyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD11811764
• PubChem SID: 164314178
• PubChem CID: 42943439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60987264
• LogD (pH = 7.4): -0.04792871
• Log P: 2.4082952
• Molar Refractivity: 48.51 cm^3
• Polarizability: 19.163755 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%