methyl 6-bromo-2H-1,3-benzodioxole-4-carboxylate

• ChemBase ID: 293125
• Molecular Formular: C9H7BrO4
• Molecular Mass: 259.05348
• Monoisotopic Mass: 257.9527707
• SMILES: O=C(c1c2OCOc2cc(Br)c1)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1OCO2
• InChI: InChI=1S/C9H7BrO4/c1-12-9(11)6-2-5(10)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3
• InChIKey: LCYYWZCNOLIBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2H-1,3-benzodioxole-4-carboxylate
• IUPAC Traditional name: methyl 6-bromo-2H-1,3-benzodioxole-4-carboxylate
• Synonyms: Methyl 6-bromobenzo[d][1,3]dioxole-4-carboxylate

Database IDs

• CAS Number: 33842-18-1
• PubChem SID: 180678656
• PubChem CID: 71463973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3687088
• LogD (pH = 7.4): 2.3687088
• Log P: 2.3687088
• Molar Refractivity: 51.473 cm^3
• Polarizability: 20.267237 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%