2,4-dibromo-3,6-dimethylaniline

• ChemBase ID: 87799
• Molecular Formular: C8H9Br2N
• Molecular Mass: 278.97176
• Monoisotopic Mass: 276.91017329
• SMILES: Nc1c(c(c(cc1C)Br)C)Br
• Canonical SMILES: Brc1cc(C)c(c(c1C)Br)N
• InChI: InChI=1S/C8H9Br2N/c1-4-3-6(9)5(2)7(10)8(4)11/h3H,11H2,1-2H3
• InChIKey: NNARIZVVHGNNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-3,6-dimethylaniline
• IUPAC Traditional name: 2,4-dibromo-3,6-dimethylaniline
• Synonyms: 2,4-Dibromo-3,6-dimethylaniline 97%

Database IDs

• CAS Number: 26829-89-0
• MDL Number: MFCD08689499
• PubChem SID: 162074839
• PubChem CID: 5103745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.707526
• LogD (pH = 7.4): 3.7086535
• Log P: 3.708668
• Molar Refractivity: 56.0864 cm^3
• Polarizability: 20.788086 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant