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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
Names and Synonyms:
5-Bromo-1,3-Benzodioxole
1,3-Benzodioxole, 5-bromo-
Benzene, 4-bromo-1,2-(methylenedioxy)-
5-Bromo-1,3-benzodioxole
3,4-Methylenedioxybromobenzene
1-Bromo-3,4-(methylenedioxy)benzene
4-Bromo-1,2-(methylenedioxy)benzene
3,4-Methylenedioxyphenyl bromide
5-Bromo-1,3-benzodioxolane
Benzodioxol-5-yl bromide
5-Bromobenzo[d][1,3]dioxole
1,2-(Methylenedioxy)-4-bromobenzene
5-Bromo-2H-1,3-benzodioxole
Identifiers:
SMILES:
Brc1ccc2c(c1)OCO2
InChI:
InChI=1S/C7H5BrO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
Key Properties
Boiling Point
85-86 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.02 g/mol | CAS Common Chemistry |
| 201.01899999999995 g/mol | RDKit | |
| 199.9472915 g/mol | RDKit | |
| Boiling Point | 85-86 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 40.265000000000015 | RDKit |
