(4-bromo-2-chlorophenyl)methanamine

• ChemBase ID: 264788
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: c1(c(ccc(c1)Br)CN)Cl
• Canonical SMILES: NCc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H7BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2
• InChIKey: IDCCCALUDZWGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-chlorophenyl)methanamine
• IUPAC Traditional name: (4-bromo-2-chlorophenyl)methanamine
• Synonyms: (4-bromo-2-chlorophenyl)methanamine

Database IDs

• MDL Number: MFCD06213844
• PubChem SID: 164320698
• PubChem CID: 25258775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4702959
• LogD (pH = 7.4): 0.72221184
• Log P: 2.4718115
• Molar Refractivity: 46.959 cm^3
• Polarizability: 18.392523 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%