(3-bromo-5-chlorophenyl)methanamine

• ChemBase ID: 814505
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: C(N)c1cc(cc(c1)Cl)Br
• Canonical SMILES: NCc1cc(Cl)cc(c1)Br
• InChI: InChI=1S/C7H7BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
• InChIKey: KHUHKVBBFRQHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-chlorophenyl)methanamine
• IUPAC Traditional name: (3-bromo-5-chlorophenyl)methanamine
• Synonyms: (3-bromo-5-chlorophenyl)methanamine

Database IDs

• CAS Number: 917388-35-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.49023715
• LogD (pH = 7.4): 0.6131084
• Log P: 2.4718115
• Molar Refractivity: 46.959 cm^3
• Polarizability: 18.388958 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%