methyl 2,6-dibromobenzoate

• ChemBase ID: 292929
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: COC(=O)c1c(Br)cccc1Br
• Canonical SMILES: COC(=O)c1c(Br)cccc1Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
• InChIKey: XBRJXFYZADAIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dibromobenzoate
• IUPAC Traditional name: methyl 2,6-dibromobenzoate
• Synonyms: Methyl 2,6-dibromobenzoate

Database IDs

• CAS Number: 873994-34-4
• PubChem SID: 180678460
• PubChem CID: 817273

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: 20.724398 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%