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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
Names and Synonyms:
1-(1,3-Benzodioxol-5-Yl)-2-Bromoethanone
Ethanone, 1-(1,3-benzodioxol-5-yl)-2-bromo-
1-(1,3-Benzodioxol-5-yl)-2-bromoethanone
2-Bromo-3′,4′-(methylenedioxy)acetophenone
3,4-Methylenedioxyphenacyl bromide
α-Bromo-3,4-methylenedioxyacetophenone
1-(1,3-Benzodioxol-5-yl)-2-bromoethan-1-one
NSC 53941
1-(Benzodioxol-5-yl)-2-bromoethanone
1-Benzo[1,3]dioxol-5-yl-2-bromoethanone
1-(Bromoacetyl)-3,4-methylenedioxybenzene
2-Bromo-1-(1,3-benzodioxol-5-yl)ethanone
5-(Bromoacetyl)-1,3-benzodioxolane
1-(Benzo[d][1,3]dioxol-5-yl)-2-bromoethanone
1-(2H-1,3-Benzodioxol-5-yl)-2-bromoethan-1-one
1-(1,3-Dioxaindan-5-yl)-2-bromoethan-1-one
2-Bromo-1-(benzo[1,3]dioxol-5-yl)-1-ethanone
Identifiers:
SMILES:
O=C(CBr)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H7BrO3/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3H,4-5H2
Key Properties
Melting Point
86-87 °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 | 243.06 g/mol | CAS Common Chemistry |
| 243.05599999999998 g/mol | RDKit | |
| 241.957856184 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 | RDKit |
