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Molecule
Benzbromarone
CAS: 3562-84-3 · C17H12Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3562-84-3
- Molecular Formula
- C17H12Br2O3
- Molecular Mass
- 424.09 g/mol
Identifiers
CAS Registry Number
3562-84-3
SMILES
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChI Key
WHQCHUCQKNIQEC-UHFFFAOYSA-N
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
Names and Synonyms
- Benzbromarone Common Name
- Benzbromaron Synonym
- Methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)- Synonym
- Ketone, 3,5-dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl Synonym
- (3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)methanone Synonym
- Benzbromarone Synonym
- 3,5-Dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl ketone Synonym
- 2-Ethyl-3-(3,5-dibromo-4-hydroxybenzoyl)benzofuran Synonym
- L 2214 Synonym
- Minuric Synonym
- Uricovac Synonym
- Desuric Synonym
- L 2214-Labaz Synonym
- Normurat Synonym
- Azubromaron Synonym
- Max-Uric Synonym
- Besuric Synonym
- MJ 10061 Synonym
- Urinorm Synonym
- Narcaricin Synonym
- NSC 85433 Synonym
- (3,5-Dibromo-4-hydroxyphenyl)(2-ethylbenzofuran-3-yl)methanone Synonym
- (3,5-Dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.09 g/mol | CAS Common Chemistry |
| 424.088 g/mol | RDKit | |
| 425.096 g/mol | chempirical lib | |
| 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 5.456800000000003 | RDKit |
| 5.4568 | RDKit | |
| Molar Refractivity | 92.53130000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| Exact Mass | 421.9153184439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 424.09 g/mol. Edit any field — others recompute live.
