(2-bromo-4-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 99603
• Molecular Formular: C7H8BrClFN
• Molecular Mass: 240.5005232
• Monoisotopic Mass: 238.95126716
• SMILES: NCc1c(cc(cc1)F)Br.Cl
• Canonical SMILES: NCc1ccc(cc1Br)F.Cl
• InChI: InChI=1S/C7H7BrFN.ClH/c8-7-3-6(9)2-1-5(7)4-10;/h1-3H,4,10H2;1H
• InChIKey: PBCSNHSXUSMNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4-fluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-bromo-4-fluorophenyl)methanamine hydrochloride
• Synonyms: 2-Bromo-4-fluorobenzylamine hydrochloride

Database IDs

• CAS Number: 289038-14-8
• MDL Number: MFCD00672922
• PubChem SID: 162085866
• PubChem CID: 2773353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9391546
• LogD (pH = 7.4): 0.22242261
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.2503 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful