2-bromo-4-methylaniline hydrochloride

• ChemBase ID: 88891
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: Nc1c(cc(cc1)C)Br.Cl
• Canonical SMILES: Cc1ccc(c(c1)Br)N.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c1-5-2-3-7(9)6(8)4-5;/h2-4H,9H2,1H3;1H
• InChIKey: RDAPUTBVICJDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylaniline hydrochloride
• IUPAC Traditional name: benzenamine, 2-bromo-4-methyl- hydrochloride
• Synonyms: 4-Amino-3-bromotoluene hydrochloride; 2-Bromo-4-methylaniline hydrochloride

Database IDs

• CAS Number: 13194-71-3
• MDL Number: MFCD00142869
• PubChem SID: 162075788
• PubChem CID: 20495095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4212081
• LogD (pH = 7.4): 2.426427
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.009539 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic