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52287-51-1 molecular structure
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6-bromo-2,3-dihydro-1,4-benzodioxine

ChemBase ID: 10025
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

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

Cite this record

CBID:10025 http://www.chembase.cn/molecule-10025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
52287-51-1
EC Number
257-817-2
MDL Number
MFCD00040750
Beilstein Number
6223
PubChem SID
160973332
24878339
PubChem CID
104141

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.255131  LogD (pH = 7.4) 2.255131 
Log P 2.255131  Molar Refractivity 44.6382 cm3
Polarizability 17.522943 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
259-260 °C(lit.) expand Show data source
259-260°C expand Show data source
62-64°C expand Show data source
62-64°C/0.2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.598 expand Show data source
1.598 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5890 expand Show data source
n20/D 1.588(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H7BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 538523 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lithiation can be effected at the 3-position using LDA or LTMP at -78oC: J. Org. Chem., 64, 8004 (1999).
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PATENTS

PATENTS

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INTERNET

INTERNET

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