1-(3,4-dichlorophenyl)propan-1-amine hydrochloride

• ChemBase ID: 113078
• Molecular Formular: C9H12Cl3N
• Molecular Mass: 240.55728
• Monoisotopic Mass: 239.00353243
• SMILES: c1(cc(ccc1Cl)C(N)CC)Cl.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)Cl)N.Cl
• InChI: InChI=1S/C9H11Cl2N.ClH/c1-2-9(12)6-3-4-7(10)8(11)5-6;/h3-5,9H,2,12H2,1H3;1H
• InChIKey: FEEGTQCAUBOZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)propan-1-amine hydrochloride
• Synonyms: (1R)-1-(3,4-dichlorophenyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 742107-61-5
• PubChem SID: 162098379
• PubChem CID: 71299797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.24759786
• LogD (pH = 7.4): 1.0899342
• Log P: 3.246201
• Molar Refractivity: 53.0838 cm^3
• Polarizability: 21.136307 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%