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4,7-Dibromo-3-Hydroxy-2-Naphthalenecarboxylic Acid
CAS: 1779-10-8 | C11H6Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1779-10-8
Molecular Formula:
C11H6Br2O3
Molecular Mass:
345.97 g/mol
Names and Synonyms:
4,7-Dibromo-3-Hydroxy-2-Naphthalenecarboxylic Acid
2-Naphthalenecarboxylic acid, 4,7-dibromo-3-hydroxy-
2-Naphthoic acid, 4,7-dibromo-3-hydroxy-
4,7-Dibromo-3-hydroxy-2-naphthalenecarboxylic acid
4,7-Dibromo-3-hydroxy-2-naphthoic acid
NSC 50642
NSC 8508
1,6-Dibromo-2-hydroxynaphthalene-3-carboxylicacid
Identifiers:
SMILES:
O=C(O)c1cc2cc(Br)ccc2c(Br)c1O
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)
Key Properties
Melting Point
251 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 | 345.97 g/mol | CAS Common Chemistry |
| 345.974 g/mol | RDKit | |
| 343.868368252 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 |
| Molar Refractivity | 67.9721 | RDKit |
