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Molecule
2-(Bromoacetyl)Naphthalene
CAS: 613-54-7 · C12H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-54-7
- Molecular Formula
- C12H9BrO
- Molecular Mass
- 249.11 g/mol
Identifiers
CAS Registry Number
613-54-7
SMILES
O=C(CBr)c1ccc2ccccc2c1
InChI Key
YHXHHGDUANVQHE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
Names and Synonyms
- 2-(Bromoacetyl)Naphthalene Systematic Name
- Ethanone, 2-bromo-1-(2-naphthalenyl)- Synonym
- 2′-Acetonaphthone, 2-bromo- Synonym
- 2-Bromo-1-(2-naphthalenyl)ethanone Synonym
- α-Bromo-2′-acetonaphthone Synonym
- α-Bromo-2-acetonaphthone Synonym
- 2-Naphthacyl bromide Synonym
- Bromomethyl 2-naphthyl ketone Synonym
- 2-Naphthoylmethyl bromide Synonym
- 2-(Bromoacetyl)naphthalene Synonym
- 2-Bromo-2′-acetonaphthone Synonym
- β-Naphthacyl bromide Synonym
- ω-Bromo-2-acetonaphthalene Synonym
- 2-(2-Bromoacetyl)naphthalene Synonym
- 2-Bromo-1-(2-naphthyl)-1-ethanone Synonym
- ω-Bromo-2-acetonaphthone Synonym
- 2-Bromo-1-(2-naphthyl)ethanone Synonym
- NSC 36849 Synonym
- 2-(α-Bromoacetyl)naphthalene Synonym
- 2-Bromo-1-(naphthalen-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.11 g/mol | CAS Common Chemistry |
| 249.10700000000003 g/mol | RDKit | |
| 249.107 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=2C=CC=CC2C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YHXHHGDUANVQHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5-83.5 °C | CAS Common Chemistry |
| Name | 2-(Bromoacetyl)naphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4174000000000015 | RDKit |
| 3.4174 | RDKit | |
| Molar Refractivity | 62.072500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 247.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 249.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9BrO.
