5-bromo-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 71267
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c12c(OCCO1)cccc2Br
• Canonical SMILES: Brc1cccc2c1OCCO2
• InChI: InChI=1S/C8H7BrO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5H2
• InChIKey: NGOZRIZXELGVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 5-bromo-2,3-dihydro-1,4-benzodioxine
• Synonyms: 5-Bromo-2,3-dihydro-1,4-benzodioxane; 5-Bromo-2,3-dihydro-1,4-benzodioxin; 5-Bromo-1,4-benzodioxane; 5-溴-1,4-苯并二氧环己烷

Database IDs

• CAS Number: 58328-39-5
• MDL Number: MFCD03095029
• PubChem SID: 162036857
• PubChem CID: 18787268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.255131
• LogD (pH = 7.4): 2.255131
• Log P: 2.255131
• Molar Refractivity: 44.6382 cm^3
• Polarizability: 17.529999 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5955

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 95+%