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Molecule
1-(1,3-Benzodioxol-5-Yl)-2-Bromoethanone
CAS: 40288-65-1 · C9H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40288-65-1
- Molecular Formula
- C9H7BrO3
- Molecular Mass
- 243.06 g/mol
Identifiers
CAS Registry Number
40288-65-1
SMILES
O=C(CBr)c1ccc2c(c1)OCO2
InChI Key
QBXCVQVFPVXAGS-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2
Names and Synonyms
- 1-(1,3-Benzodioxol-5-Yl)-2-Bromoethanone Synonym
- Ethanone, 1-(1,3-benzodioxol-5-yl)-2-bromo- Synonym
- 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone Synonym
- 2-Bromo-3′,4′-(methylenedioxy)acetophenone Synonym
- 3,4-Methylenedioxyphenacyl bromide Synonym
- α-Bromo-3,4-methylenedioxyacetophenone Synonym
- 1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one Synonym
- NSC 53941 Synonym
- 1-(Benzodioxol-5-yl)-2-bromoethanone Synonym
- 1-Benzo[1,3]dioxol-5-yl-2-bromoethanone Synonym
- 1-(Bromoacetyl)-3,4-methylenedioxybenzene Synonym
- 2-Bromo-1-(1,3-benzodioxol-5-yl)ethanone Synonym
- 5-(Bromoacetyl)-1,3-benzodioxolane Synonym
- 1-(Benzo[d][1,3]dioxol-5-yl)-2-bromoethanone Synonym
- 1-(2H-1,3-Benzodioxol-5-yl)-2-bromoethan-1-one Synonym
- 1-(1,3-Dioxaindan-5-yl)-2-bromoethan-1-one Synonym
- 2-Bromo-1-(benzo[1,3]dioxol-5-yl)-1-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.06 g/mol | CAS Common Chemistry |
| 243.05599999999998 g/mol | RDKit | |
| 243.056 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2OCOC2=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QBXCVQVFPVXAGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | 1-(1,3-Benzodioxol-5-yl)-2-bromoethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.9929 | RDKit |
| Molar Refractivity | 50.689500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 241.957856184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 243.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrO3.
