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Molecule
5-Bromo-1,3-Benzodioxole
CAS: 2635-13-4 · C7H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2635-13-4
- Molecular Formula
- C7H5BrO2
- Molecular Mass
- 201.02 g/mol
Identifiers
CAS Registry Number
2635-13-4
SMILES
Brc1ccc2c(c1)OCO2
InChI Key
FBOYMIDCHINJKC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
Names and Synonyms
- 5-Bromo-1,3-Benzodioxole Synonym
- 1,3-Benzodioxole, 5-bromo- Synonym
- Benzene, 4-bromo-1,2-(methylenedioxy)- Synonym
- 5-Bromo-1,3-benzodioxole Synonym
- 3,4-Methylenedioxybromobenzene Synonym
- 1-Bromo-3,4-(methylenedioxy)benzene Synonym
- 4-Bromo-1,2-(methylenedioxy)benzene Synonym
- 3,4-Methylenedioxyphenyl bromide Synonym
- 5-Bromo-1,3-benzodioxolane Synonym
- Benzodioxol-5-yl bromide Synonym
- 5-Bromobenzo[d][1,3]dioxole Synonym
- 1,2-(Methylenedioxy)-4-bromobenzene Synonym
- 5-Bromo-2H-1,3-benzodioxole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.01899999999995 g/mol | RDKit | |
| 201.019 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FBOYMIDCHINJKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1777999999999995 | RDKit |
| 2.1778 | RDKit | |
| Molar Refractivity | 40.265000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 199.9472915 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 201.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO2.
