methyl 6-(bromomethyl)-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 800668
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c12OCOc1cc(c(c2)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2OCOc2cc1CBr
• InChI: InChI=1S/C10H9BrO4/c1-13-10(12)7-3-9-8(14-5-15-9)2-6(7)4-11/h2-3H,4-5H2,1H3
• InChIKey: QYMPAGZQZQRTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(bromomethyl)-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 6-(bromomethyl)-2H-1,3-benzodioxole-5-carboxylate
• Synonyms: METHYL 6-(BROMOMETHYL)-1,3-BENZODIOXOLE-5-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3726935
• LogD (pH = 7.4): 2.3726935
• Log P: 2.3726935
• Molar Refractivity: 56.7006 cm^3
• Polarizability: 21.970606 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%