3,5-dibromo-2-methoxyaniline

• ChemBase ID: 166948
• Molecular Formular: C7H7Br2NO
• Molecular Mass: 280.94458
• Monoisotopic Mass: 278.88943785
• SMILES: c1(cc(c(c(c1)Br)OC)N)Br
• Canonical SMILES: COc1c(N)cc(cc1Br)Br
• InChI: InChI=1S/C7H7Br2NO/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,10H2,1H3
• InChIKey: IFVAGSWDFJJJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-methoxyaniline
• IUPAC Traditional name: 3,5-dibromo-2-methoxyaniline
• Synonyms: 3,5-dibromo-2-methoxybenzenamine; 3,5-Dibromo-2-methoxyaniline; 3,5-Dibromo-o-anisidine

Database IDs

• CAS Number: 79893-40-6
• PubChem SID: 162261081
• PubChem CID: 13399546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5229468
• LogD (pH = 7.4): 2.5241387
• Log P: 2.524154
• Molar Refractivity: 52.4672 cm^3
• Polarizability: 19.922245 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D422955

3,5-Dibromo-o-anisidine is a dibrominated derivative of 2-Anisidine, a very toxic agent.

REFERENCES

• Shishkin, V.N. et al.: Zhur. Org. Khim., 20, 2588 (1984)