2-(4-chlorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 130603
• Molecular Formular: C9H13Cl2N
• Molecular Mass: 206.11222
• Monoisotopic Mass: 205.04250478
• SMILES: CC(CN)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NCC(c1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C9H12ClN.ClH/c1-7(6-11)8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H
• InChIKey: RTPMRVSAKBTCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)propan-1-amine hydrochloride
• Synonyms: p-Chloro-β-methylphenethylamine hydrochloride; 2-(4-氯苯基)丙-1-胺 盐酸盐

Database IDs

• CAS Number: 4806-79-5
• EC Number: 225-365-5
• MDL Number: MFCD00056126
• PubChem SID: 162224881; 24892681
• PubChem CID: 16219122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.65329856
• LogD (pH = 7.4): 0.05006894
• Log P: 2.356693
• Molar Refractivity: 48.5628 cm^3
• Polarizability: 19.160624 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C