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

• ChemBase ID: 142763
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1c(c(cc2c1OCO2)Br)CBr
• Canonical SMILES: BrCc1cc2OCOc2cc1Br
• InChI: InChI=1S/C8H6Br2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2
• InChIKey: FDCXAYVCUJDBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-(bromomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-bromo-6-(bromomethyl)-2H-1,3-benzodioxole
• Synonyms: 5-Bromo-6-bromomethyl-1,3-benzodioxole; 5-溴-6-溴甲基-1,3-苯并二氧杂环戊二烯

Database IDs

• CAS Number: 5434-47-9
• MDL Number: MFCD00230428
• PubChem SID: 162236989; 24883987
• PubChem CID: 95063

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: 20.538145 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C

Safety Information

• RTECS: XT0570000
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-51/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H6Br2O2

DETAILS

Sigma Aldrich - 653748

Packaging
5, 25 g in glass bottle