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

• ChemBase ID: 10025
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c12cc(ccc1OCCO2)Br
• Canonical SMILES: Brc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
• InChIKey: LFCURAJBHDNUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-bromo-2,3-dihydro-1,4-benzodioxine
• Synonyms: 4-Bromo-1,2-(ethylenedioxy)benzene; 3,4-(Ethylenedioxy)bromobenzene; 6-Bromo-1,4-benzodioxane; 6-Bromo-2,3-dihydrobenzo[b][1,4]dioxine; 3,4-Ethylenedioxybromobenzene; 6-Bromo-2,3-dihydro-1,4-benzodioxine 97%; 6-Bromo-1,4-benzodioxane; 6-溴-1,4-苯并二氧烷; 6-溴-1,4-苯并二噁烷

Database IDs

• CAS Number: 52287-51-1
• EC Number: 257-817-2
• MDL Number: MFCD00040750
• Beilstein Number: 6223
• PubChem SID: 24878339; 160973332
• PubChem CID: 104141

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: 17.522943 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259-260 °C(lit.); 259-260°C; 62-64°C; 62-64°C/0.2mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.598; 1.598 g/mL at 25 °C(lit.)
• Refractive Index: 1.5890; n20/D 1.588(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H7BrO2

DETAILS

Sigma Aldrich - 538523

Packaging
1, 5 g in glass bottle

REFERENCES

• Lithiation can be effected at the 3-position using LDA or LTMP at -78^oC: J. Org. Chem., 64, 8004 (1999).