[(5-bromo-2-fluorophenyl)methyl](ethyl)amine hydrochloride

• ChemBase ID: 266790
• Molecular Formular: C9H12BrClFN
• Molecular Mass: 268.5536832
• Monoisotopic Mass: 266.98256729
• SMILES: c1(c(ccc(c1)Br)F)CNCC.Cl
• Canonical SMILES: CCNCc1cc(Br)ccc1F.Cl
• InChI: InChI=1S/C9H11BrFN.ClH/c1-2-12-6-7-5-8(10)3-4-9(7)11;/h3-5,12H,2,6H2,1H3;1H
• InChIKey: CRLDTPMKPCESLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-fluorophenyl)methyl](ethyl)amine hydrochloride
• IUPAC Traditional name: [(5-bromo-2-fluorophenyl)methyl](ethyl)amine hydrochloride
• Synonyms: [(5-bromo-2-fluorophenyl)methyl](ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD16040060
• PubChem SID: 164322700
• PubChem CID: 47002827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1842734
• LogD (pH = 7.4): 1.3581798
• Log P: 2.7998571
• Molar Refractivity: 51.8938 cm^3
• Polarizability: 19.860641 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.045

Product Information

• Purity: 95%