4-bromo-2-chloro-6-methylaniline hydrochloride

• ChemBase ID: 259427
• Molecular Formular: C7H8BrCl2N
• Molecular Mass: 256.95512
• Monoisotopic Mass: 254.92171662
• SMILES: c1(c(c(cc(c1)Br)C)N)Cl.Cl
• Canonical SMILES: Brc1cc(C)c(c(c1)Cl)N.Cl
• InChI: InChI=1S/C7H7BrClN.ClH/c1-4-2-5(8)3-6(9)7(4)10;/h2-3H,10H2,1H3;1H
• InChIKey: XKFYMQVEBXSXCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-methylaniline hydrochloride
• IUPAC Traditional name: 4-bromo-2-chloro-6-methylaniline hydrochloride
• Synonyms: 4-bromo-2-chloro-6-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD11858046
• PubChem SID: 164315337
• PubChem CID: 42960873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0303025
• LogD (pH = 7.4): 3.0305357
• Log P: 3.0305386
• Molar Refractivity: 48.2272 cm^3
• Polarizability: 17.977985 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%