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6-Bromo-1,3-Benzodioxole-5-Carboxaldehyde
CAS: 15930-53-7 | C8H5BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15930-53-7
Molecular Formula:
C8H5BrO3
Molecular Mass:
229.03 g/mol
Names and Synonyms:
6-Bromo-1,3-Benzodioxole-5-Carboxaldehyde
1,3-Benzodioxole-5-carboxaldehyde, 6-bromo-
Piperonal, 6-bromo-
6-Bromo-1,3-benzodioxole-5-carboxaldehyde
2-Bromo-4,5-(methylenedioxy)benzaldehyde
6-Bromopiperonal
6-Bromo-3,4-(methylenedioxy)benzaldehyde
NSC 15639
6-Bromobenzodioxole-5-carboxaldehyde
6-Bromo-1,3-benzodioxol-5-carboxaldehyde
6-Bromobenzo[d][1,3]dioxole-5-carboxaldehyde
6-Bromo-3,4-methylenedioxybenzenecarboxaldehyde
Identifiers:
SMILES:
O=Cc1cc2c(cc1Br)OCO2
InChI:
InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
Key Properties
Melting Point
129 °C
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 | 229.03 g/mol | CAS Common Chemistry |
| 229.02899999999994 g/mol | RDKit | |
| 227.94220612 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C2OCOC2=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CSQUXTSIDQURDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 6-Bromo-1,3-benzodioxole-5-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9902999999999997 | RDKit |
| Molar Refractivity | 45.65250000000002 | RDKit |
