methyl 2-(6-bromo-2H-1,3-benzodioxol-5-yl)acetate

• ChemBase ID: 58903
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c1(c(cc2c(c1)OCO2)Br)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc2OCOc2cc1Br
• InChI: InChI=1S/C10H9BrO4/c1-13-10(12)3-6-2-8-9(4-7(6)11)15-5-14-8/h2,4H,3,5H2,1H3
• InChIKey: VHCPOFMALDWFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-bromo-2H-1,3-benzodioxol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(6-bromo-2H-1,3-benzodioxol-5-yl)acetate
• Synonyms: Methyl 2-(6-bromo-2H-1,3-benzodioxol-5-yl)acetate

Database IDs

• CAS Number: 51665-84-0
• MDL Number: MFCD09865161
• PubChem SID: 162063666
• PubChem CID: 278278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1488743
• LogD (pH = 7.4): 2.1488743
• Log P: 2.1488743
• Molar Refractivity: 55.5244 cm^3
• Polarizability: 22.08389 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%