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Molecule
1-(3-Bromo-2-Methoxyphenyl)Ethanone
CAS: 267651-23-0 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 267651-23-0
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
267651-23-0
SMILES
COc1c(Br)cccc1C(C)=O
InChI Key
IBHCVANJIBGASI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-6(11)7-4-3-5-8(10)9(7)12-2/h3-5H,1-2H3
Names and Synonyms
- 1-(3-Bromo-2-Methoxyphenyl)Ethanone Synonym
- Ethanone, 1-(3-bromo-2-methoxyphenyl)- Synonym
- 1-(3-Bromo-2-methoxyphenyl)ethanone Synonym
- 1-(3-Bromo-2-methoxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(Br)C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-6(11)7-4-3-5-8(10)9(7)12-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBHCVANJIBGASI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Bromo-2-methoxyphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.660300000000001 | RDKit |
| 2.6603 | RDKit | |
| Molar Refractivity | 50.69850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
