methyl 2,4-dibromobenzoate

• ChemBase ID: 65812
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1(ccc(c(c1)Br)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ccc(cc1Br)Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
• InChIKey: SBKBVWPHNYFFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dibromobenzoate
• IUPAC Traditional name: methyl 2,4-dibromobenzoate
• Synonyms: Methyl 2,4-dibromobenzoate; Methyl 2,4-Dibromobenzoate; 2,4-Dibromobenzoic Acid Methyl Ester

Database IDs

• CAS Number: 54335-33-0
• MDL Number: MFCD09954350
• PubChem SID: 162031551
• PubChem CID: 22572357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.514228
• LogD (pH = 7.4): 3.514228
• Log P: 3.514228
• Molar Refractivity: 53.3289 cm^3
• Polarizability: 20.721567 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D424500

2,4-Dibromobenzoic Acid Methyl Ester is sued in the preparation of compounds with immunosuppressive inhibitory activity and antitumor activity.

REFERENCES

• Lv, P.-C. et al.: Eur. J. Med. Chem., 46, 393 (2010)