(3-bromo-4-chlorophenyl)methanamine

• ChemBase ID: 292139
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: NCc1ccc(Cl)c(Br)c1
• Canonical SMILES: NCc1ccc(c(c1)Br)Cl
• InChI: InChI=1S/C7H7BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2
• InChIKey: PMDDWYNMBRTBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-chlorophenyl)methanamine
• IUPAC Traditional name: (3-bromo-4-chlorophenyl)methanamine
• Synonyms: (3-Bromo-4-chlorophenyl)methanamine

Database IDs

• CAS Number: 849367-49-3
• MDL Number: MFCD18390315
• PubChem SID: 180677670
• PubChem CID: 57813392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.50008625
• LogD (pH = 7.4): 0.5490723
• Log P: 2.4718115
• Molar Refractivity: 46.959 cm^3
• Polarizability: 18.402794 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%