1-(4-bromophenyl)propan-1-amine hydrochloride

• ChemBase ID: 256565
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: c1(ccc(cc1)Br)C(N)CC.Cl
• Canonical SMILES: CCC(c1ccc(cc1)Br)N.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c1-2-9(11)7-3-5-8(10)6-4-7;/h3-6,9H,2,11H2,1H3;1H
• InChIKey: KTHQPQZHRFCWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-bromophenyl)propan-1-amine hydrochloride
• Synonyms: 1-(4-bromophenyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD10686922
• PubChem SID: 164312475
• PubChem CID: 43810652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1993529
• LogD (pH = 7.4): 0.55565417
• Log P: 2.8068643
• Molar Refractivity: 51.097 cm^3
• Polarizability: 20.077318 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%