(5-bromo-2-chlorophenyl)methanamine

• ChemBase ID: 69127
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: NCc1c(ccc(c1)Br)Cl
• Canonical SMILES: NCc1cc(Br)ccc1Cl
• InChI: InChI=1S/C7H7BrClN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2
• InChIKey: PCLLJCFJFOBGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chlorophenyl)methanamine
• IUPAC Traditional name: (5-bromo-2-chlorophenyl)methanamine
• Synonyms: 5-Bromo-2-chlorobenzylamine

Database IDs

• CAS Number: 1096296-85-3
• MDL Number: MFCD12026286
• PubChem SID: 162034856
• PubChem CID: 43378979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4607682
• LogD (pH = 7.4): 0.7672012
• Log P: 2.4718115
• Molar Refractivity: 46.959 cm^3
• Polarizability: 18.390696 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%