4-bromo-6-(bromomethyl)-2H-1,3-benzodioxole

• ChemBase ID: 261460
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c12c(OCO2)cc(cc1Br)CBr
• Canonical SMILES: BrCc1cc(Br)c2c(c1)OCO2
• InChI: InChI=1S/C8H6Br2O2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2
• InChIKey: DDASRZHCCCVBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(bromomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-bromo-6-(bromomethyl)-2H-1,3-benzodioxole
• Synonyms: 4-bromo-6-(bromomethyl)-2H-1,3-benzodioxole

Database IDs

• MDL Number: MFCD11182163
• PubChem SID: 164317370
• PubChem CID: 43143865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1379693
• LogD (pH = 7.4): 3.1379693
• Log P: 3.1379693
• Molar Refractivity: 52.2981 cm^3
• Polarizability: 20.544086 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.824

Product Information

• Purity: 95%