4-bromo-3-methylaniline hydrochloride

• ChemBase ID: 180178
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: c1(c(ccc(c1)N)Br)C.Cl
• Canonical SMILES: Nc1ccc(c(c1)C)Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c1-5-4-6(9)2-3-7(5)8;/h2-4H,9H2,1H3;1H
• InChIKey: QNZVHQKKIGXCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylaniline hydrochloride
• IUPAC Traditional name: 3-methyl-4-bromoaniline hydrochloride
• Synonyms: 4-Bromo-3-methylaniline hydrochloride

Database IDs

• CAS Number: 202925-03-9
• PubChem SID: 164236088
• PubChem CID: 24212085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4087856
• LogD (pH = 7.4): 2.4262664
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.006859 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true