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Benzbromarone
CAS: 3562-84-3 | C17H12Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3562-84-3
Molecular Formula:
C17H12Br2O3
Molecular Mass:
424.09 g/mol
Names and Synonyms:
Benzbromarone
Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-
Ketone, 3,5-dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)methanone
Benzbromarone
3,5-Dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl ketone
2-Ethyl-3-(3,5-dibromo-4-hydroxybenzoyl)benzofuran
L 2214
Benzbromaron
Minuric
Uricovac
Desuric
L 2214-Labaz
Normurat
Azubromaron
Max-Uric
Besuric
MJ 10061
Urinorm
Narcaricin
NSC 85433
(3,5-Dibromo-4-hydroxyphenyl)(2-ethylbenzofuran-3-yl)methanone
(3,5-Dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
Identifiers:
SMILES:
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
Key Properties
Melting Point
151 °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 |
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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 | 424.09 g/mol | CAS Common Chemistry |
| 424.088 g/mol | RDKit | |
| 421.9153184439999 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Br)=C(O)C(Br)=C1)C=2C=3C=CC=CC3OC2CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHQCHUCQKNIQEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Benzbromarone | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 5.456800000000003 | RDKit |
| Molar Refractivity | 92.53130000000002 | RDKit |
