methyl 2-bromo-6-(bromomethyl)benzoate

• ChemBase ID: 801267
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: c1(C(=O)OC)c(cccc1CBr)Br
• Canonical SMILES: COC(=O)c1c(Br)cccc1CBr
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h2-4H,5H2,1H3
• InChIKey: XZFYOUAJBCRNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-6-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 2-bromo-6-(bromomethyl)benzoate
• Synonyms: METHYL 2-BROMO-6-(BROMOMETHYL)BENZOATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5182128
• LogD (pH = 7.4): 3.5182128
• Log P: 3.5182128
• Molar Refractivity: 58.5565 cm^3
• Polarizability: 22.412613 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%