2-(3-bromo-4-fluorophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 261338
• Molecular Formular: C8H10BrClFN
• Molecular Mass: 254.5271032
• Monoisotopic Mass: 252.96691723
• SMILES: c1(c(ccc(c1)CCN)F)Br.Cl
• Canonical SMILES: NCCc1ccc(c(c1)Br)F.Cl
• InChI: InChI=1S/C8H9BrFN.ClH/c9-7-5-6(3-4-11)1-2-8(7)10;/h1-2,5H,3-4,11H2;1H
• InChIKey: OTSHFYYBCJANTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-fluorophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3-bromo-4-fluorophenyl)ethanamine hydrochloride
• Synonyms: 2-(3-bromo-4-fluorophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12912860
• PubChem SID: 164317248
• PubChem CID: 45791774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.70992553
• LogD (pH = 7.4): 0.006882113
• Log P: 2.29913
• Molar Refractivity: 47.1256 cm^3
• Polarizability: 17.991972 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%