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Molecule
6-Bromo-1,3-Benzodioxole-5-Carboxaldehyde
CAS: 15930-53-7 · C8H5BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15930-53-7
- Molecular Formula
- C8H5BrO3
- Molecular Mass
- 229.03 g/mol
Identifiers
CAS Registry Number
15930-53-7
SMILES
O=Cc1cc2c(cc1Br)OCO2
InChI Key
CSQUXTSIDQURDV-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4H2
Names and Synonyms
- 6-Bromo-1,3-Benzodioxole-5-Carboxaldehyde Synonym
- 1,3-Benzodioxole-5-carboxaldehyde, 6-bromo- Synonym
- Piperonal, 6-bromo- Synonym
- 6-Bromo-1,3-benzodioxole-5-carboxaldehyde Synonym
- 2-Bromo-4,5-(methylenedioxy)benzaldehyde Synonym
- 6-Bromopiperonal Synonym
- 6-Bromo-3,4-(methylenedioxy)benzaldehyde Synonym
- NSC 15639 Synonym
- 6-Bromobenzodioxole-5-carboxaldehyde Synonym
- 6-Bromo-1,3-benzodioxol-5-carboxaldehyde Synonym
- 6-Bromobenzo[d][1,3]dioxole-5-carboxaldehyde Synonym
- 6-Bromo-3,4-methylenedioxybenzenecarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.03 g/mol | CAS Common Chemistry |
| 229.02899999999994 g/mol | RDKit | |
| 229.029 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 |
| 1.9903 | RDKit | |
| Molar Refractivity | 45.65250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 227.94220612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 229.03 g/mol. Edit any field — others recompute live.
