1-(2,6-dichlorophenyl)propan-2-amine hydrochloride

• ChemBase ID: 244092
• Molecular Formular: C9H12Cl3N
• Molecular Mass: 240.55728
• Monoisotopic Mass: 239.00353243
• SMILES: c1(c(Cl)cccc1Cl)CC(N)C.Cl
• Canonical SMILES: CC(Cc1c(Cl)cccc1Cl)N.Cl
• InChI: InChI=1S/C9H11Cl2N.ClH/c1-6(12)5-7-8(10)3-2-4-9(7)11;/h2-4,6H,5,12H2,1H3;1H
• InChIKey: GOFYHVBZDVPUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)propan-2-amine hydrochloride
• Synonyms: 1-(2,6-dichlorophenyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD22628447
• PubChem SID: 164300002
• PubChem CID: 71757416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9906474E-4
• LogD (pH = 7.4): 0.66414183
• Log P: 3.0123398
• Molar Refractivity: 53.3148 cm^3
• Polarizability: 21.035864 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.168

Product Information

• Purity: 95%