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Molecule
6-Bromo-1,4-Benzodioxane
CAS: 52287-51-1 · C8H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52287-51-1
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
52287-51-1
SMILES
Brc1ccc2c(c1)OCCO2
InChI Key
LFCURAJBHDNUNG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
Names and Synonyms
- 6-Bromo-1,4-Benzodioxane Systematic Name
- 1,4-Benzodioxin, 6-bromo-2,3-dihydro- Synonym
- 6-Bromo-2,3-dihydro-1,4-benzodioxin Synonym
- 6-Bromo-1,4-benzodioxan Synonym
- 6-Bromo-1,4-benzodioxane Synonym
- 3,4-Ethylenedioxybromobenzene Synonym
- 4-Bromo-1,2-ethylenedioxybenzene Synonym
- 6-Bromo-2,3-dihydrobenzo[b][1,4]dioxine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.04599999999994 g/mol | RDKit | |
| 215.046 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2OCCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFCURAJBHDNUNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1,4-benzodioxane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.2203 | RDKit |
| Molar Refractivity | 45.13200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 213.962941564 g/mol | RDKit |
| Boiling Point | 153-154 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO2.
