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

• ChemBase ID: 264108
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: c1(cc(Br)ccc1)CC(N)C.Cl
• Canonical SMILES: CC(Cc1cccc(c1)Br)N.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c1-7(11)5-8-3-2-4-9(10)6-8;/h2-4,6-7H,5,11H2,1H3;1H
• InChIKey: KMTKDPOKDRPBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196245
• PubChem SID: 164320018
• PubChem CID: 45792489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.44534463
• LogD (pH = 7.4): 0.11286256
• Log P: 2.573003
• Molar Refractivity: 51.328 cm^3
• Polarizability: 20.007273 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%