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7-Bromo-3-Hydroxy-2-Naphthalenecarboxylic Acid
CAS: 1779-11-9 | C11H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1779-11-9
Molecular Formula:
C11H7BrO3
Molecular Mass:
267.08 g/mol
Names and Synonyms:
7-Bromo-3-Hydroxy-2-Naphthalenecarboxylic Acid
2-Naphthalenecarboxylic acid, 7-bromo-3-hydroxy-
2-Naphthoic acid, 7-bromo-3-hydroxy-
7-Bromo-3-hydroxy-2-naphthalenecarboxylic acid
7-Bromo-3-hydroxy-2-naphthoic acid
Identifiers:
SMILES:
O=C(O)c1cc2cc(Br)ccc2cc1O
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)
Key Properties
Melting Point
262 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 267.08 g/mol | CAS Common Chemistry |
| 267.078 g/mol | RDKit | |
| 265.95785618400004 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 |
| Molar Refractivity | 60.272100000000016 | RDKit |
