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

• ChemBase ID: 143071
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1cc2c(cc1CBr)OCO2
• Canonical SMILES: BrCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7BrO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
• InChIKey: UNYHRXLMTSXVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(bromomethyl)-2H-1,3-benzodioxole
• Synonyms: 3,4-Methylenedioxybenzyl bromide; Piperonyl bromide; 5-(Bromomethyl)-1,3-benzodioxole; 3,4-亚甲二氧基苄基溴; 胡椒基溴化物; 5-(溴甲基)-1,3-苯并二茂

Database IDs

• CAS Number: 2606-51-1
• MDL Number: MFCD09261152
• Beilstein Number: 135376
• PubChem SID: 162237294
• PubChem CID: 6451423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3692167
• LogD (pH = 7.4): 2.3692167
• Log P: 2.3692167
• Molar Refractivity: 44.6753 cm^3
• Polarizability: 17.429886 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34-43-52
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.5% (GC); 95.5-104.5% (T); 96%
• Empirical Formula (Hill Notation): C8H7BrO2

DETAILS

Sigma Aldrich - 726060

Packaging
1 g in glass bottle