3,6-dibromo-2-methoxyaniline

• ChemBase ID: 166949
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: c1c(c(c(c(c1)Br)OC)N)Br
• Canonical SMILES: COc1c(Br)ccc(c1N)Br
• InChI: InChI=1S/C7H7Br2NO/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,10H2,1H3
• InChIKey: AZROVDZHJROAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromo-2-methoxyaniline
• IUPAC Traditional name: 3,6-dibromo-2-methoxyaniline
• Synonyms: 3,6-dibromo-2-methoxybenzenamine; 3,6-Dibromo-2-methoxyaniline; 3,6-Dibromo-o-anisidine

Database IDs

• PubChem SID: 162261082
• PubChem CID: 71315934

CALCULATED PROPERTIES

• Acid pKa: 18.965801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.523568
• LogD (pH = 7.4): 2.5241466
• Log P: 2.524154
• Molar Refractivity: 52.4672 cm^3
• Polarizability: 19.926502 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D422960

3,6-Dibromo-o-anisidine is a dibrominated derivative of 2-Anisidine, a very toxic agent.