(4-bromo-3-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 273817
• Molecular Formular: C7H8BrClFN
• Molecular Mass: 240.5005232
• Monoisotopic Mass: 238.95126716
• SMILES: c1(c(ccc(c1)CN)Br)F.Cl
• Canonical SMILES: NCc1ccc(c(c1)F)Br.Cl
• InChI: InChI=1S/C7H7BrFN.ClH/c8-6-2-1-5(4-10)3-7(6)9;/h1-3H,4,10H2;1H
• InChIKey: YURPLAWBHIYAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-fluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-bromo-3-fluorophenyl)methanamine hydrochloride
• Synonyms: (4-bromo-3-fluorophenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12546113
• PubChem SID: 164329727
• PubChem CID: 54592936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9516914
• LogD (pH = 7.4): 0.15108491
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.255966 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%