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2-(Bromoacetyl)Naphthalene
CAS: 613-54-7 | C12H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-54-7
Molecular Formula:
C12H9BrO
Molecular Mass:
249.11 g/mol
Names and Synonyms:
2-(Bromoacetyl)Naphthalene
Ethanone, 2-bromo-1-(2-naphthalenyl)-
2′-Acetonaphthone, 2-bromo-
2-Bromo-1-(2-naphthalenyl)ethanone
α-Bromo-2′-acetonaphthone
α-Bromo-2-acetonaphthone
2-Naphthacyl bromide
Bromomethyl 2-naphthyl ketone
2-Naphthoylmethyl bromide
2-(Bromoacetyl)naphthalene
2-Bromo-2′-acetonaphthone
β-Naphthacyl bromide
ω-Bromo-2-acetonaphthalene
2-(2-Bromoacetyl)naphthalene
2-Bromo-1-(2-naphthyl)-1-ethanone
ω-Bromo-2-acetonaphthone
2-Bromo-1-(2-naphthyl)ethanone
NSC 36849
2-(α-Bromoacetyl)naphthalene
2-Bromo-1-(naphthalen-2-yl)ethan-1-one
Identifiers:
SMILES:
O=C(CBr)c1ccc2ccccc2c1
InChI:
InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
Key Properties
Melting Point
82.5-83.5 °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 | 249.11 g/mol | CAS Common Chemistry |
| 249.10700000000003 g/mol | RDKit | |
| 247.983677008 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 |
| Molar Refractivity | 62.072500000000026 | RDKit |
