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Molecule
7-Bromo-3-Hydroxy-2-Naphthalenecarboxylic Acid
CAS: 1779-11-9 · C11H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1779-11-9
- Molecular Formula
- C11H7BrO3
- Molecular Mass
- 267.08 g/mol
Identifiers
CAS Registry Number
1779-11-9
SMILES
O=C(O)c1cc2cc(Br)ccc2cc1O
InChI Key
XZWXQSGFZHRDNB-UHFFFAOYSA-N
InChI
InChI=1S/C11H7BrO3/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,13H,(H,14,15)
Names and Synonyms
- 7-Bromo-3-Hydroxy-2-Naphthalenecarboxylic Acid Synonym
- 2-Naphthalenecarboxylic acid, 7-bromo-3-hydroxy- Synonym
- 2-Naphthoic acid, 7-bromo-3-hydroxy- Synonym
- 7-Bromo-3-hydroxy-2-naphthalenecarboxylic acid Synonym
- 7-Bromo-3-hydroxy-2-naphthoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.08 g/mol | CAS Common Chemistry |
| 267.078 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C2C=C(Br)C=CC2=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H7BrO3/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,13H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XZWXQSGFZHRDNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | 7-Bromo-3-hydroxy-2-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.0061000000000004 | RDKit |
| 3.0061 | RDKit | |
| Molar Refractivity | 60.272100000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.95785618400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 267.08 g/mol. Edit any field — others recompute live.
