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Molecule
4,7-Dibromo-3-Hydroxy-2-Naphthalenecarboxylic Acid
CAS: 1779-10-8 · C11H6Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1779-10-8
- Molecular Formula
- C11H6Br2O3
- Molecular Mass
- 345.97 g/mol
Identifiers
CAS Registry Number
1779-10-8
SMILES
O=C(O)c1cc2cc(Br)ccc2c(Br)c1O
InChI Key
WNMKUIQCIRAXBN-UHFFFAOYSA-N
InChI
InChI=1S/C11H6Br2O3/c12-6-1-2-7-5(3-6)4-8(11(15)16)10(14)9(7)13/h1-4,14H,(H,15,16)
Names and Synonyms
- 4,7-Dibromo-3-Hydroxy-2-Naphthalenecarboxylic Acid Synonym
- 2-Naphthalenecarboxylic acid, 4,7-dibromo-3-hydroxy- Synonym
- 2-Naphthoic acid, 4,7-dibromo-3-hydroxy- Synonym
- 4,7-Dibromo-3-hydroxy-2-naphthalenecarboxylic acid Synonym
- 4,7-Dibromo-3-hydroxy-2-naphthoic acid Synonym
- NSC 50642 Synonym
- NSC 8508 Synonym
- 1,6-Dibromo-2-hydroxynaphthalene-3-carboxylicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.97 g/mol | CAS Common Chemistry |
| 345.974 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C2C=C(Br)C=CC2=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H6Br2O3/c12-6-1-2-7-5(3-6)4-8(11(15)16)10(14)9(7)13/h1-4,14H,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=WNMKUIQCIRAXBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C | CAS Common Chemistry |
| Name | 4,7-Dibromo-3-hydroxy-2-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 3.7686000000000006 | RDKit |
| 3.7686 | RDKit | |
| Molar Refractivity | 67.9721 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 343.868368252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 345.97 g/mol. Edit any field — others recompute live.
