2-bromo-5-chloro-N-methylaniline hydrochloride

• ChemBase ID: 796728
• Molecular Formular: C7H8BrCl2N
• Molecular Mass: 256.95512
• Monoisotopic Mass: 254.92171662
• SMILES: Cl.N(c1c(ccc(c1)Cl)Br)C
• Canonical SMILES: CNc1cc(Cl)ccc1Br.Cl
• InChI: InChI=1S/C7H7BrClN.ClH/c1-10-7-4-5(9)2-3-6(7)8;/h2-4,10H,1H3;1H
• InChIKey: BVAAYGAFEBJYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-N-methylaniline hydrochloride
• IUPAC Traditional name: 2-bromo-5-chloro-N-methylaniline hydrochloride
• Synonyms: 2-BroMo-5-chloro-N-Methylaniline hydrochloride

Database IDs

• CAS Number: 1187386-26-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.816301
• LogD (pH = 7.4): 2.8187895
• Log P: 2.8188212
• Molar Refractivity: 48.6794 cm^3
• Polarizability: 18.046856 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%