4-bromo-2,6-dichloro-3-methylaniline

• ChemBase ID: 75587
• Molecular Formular: C7H6BrCl2N
• Molecular Mass: 254.93924
• Monoisotopic Mass: 252.90606656
• SMILES: Nc1c(cc(c(c1Cl)C)Br)Cl
• Canonical SMILES: Clc1cc(Br)c(c(c1N)Cl)C
• InChI: InChI=1S/C7H6BrCl2N/c1-3-4(8)2-5(9)7(11)6(3)10/h2H,11H2,1H3
• InChIKey: YMEGPUJTODAJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dichloro-3-methylaniline
• IUPAC Traditional name: 4-bromo-2,6-dichloro-3-methylaniline
• Synonyms: 3-Amino-6-bromo-2,4-dichlorotoluene; 4-Bromo-2,6-dichloro-3-methylaniline

Database IDs

• CAS Number: 62406-68-2
• MDL Number: MFCD09800852
• PubChem SID: 162040505
• PubChem CID: 15027233

CALCULATED PROPERTIES

• Acid pKa: 17.881746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6345563
• LogD (pH = 7.4): 3.634583
• Log P: 3.6345832
• Molar Refractivity: 53.032 cm^3
• Polarizability: 19.966171 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant