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8-Bromo-1-Naphthalenecarboxylic Acid
CAS: 1729-99-3 | C11H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1729-99-3
Molecular Formula:
C11H7BrO2
Molecular Mass:
251.08 g/mol
Names and Synonyms:
8-Bromo-1-Naphthalenecarboxylic Acid
1-Naphthalenecarboxylic acid, 8-bromo-
1-Naphthoic acid, 8-bromo-
8-Bromo-1-naphthalenecarboxylic acid
8-Bromo-1-naphthoic acid
Identifiers:
SMILES:
O=C(O)c1cccc2cccc(Br)c12
InChI:
InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14)
Key Properties
Melting Point
178 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 251.08 g/mol | CAS Common Chemistry |
| 251.07899999999998 g/mol | RDKit | |
| 249.962941564 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC=2C=CC=C(Br)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7BrO2/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h1-6H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DMEZDDHJCUHENA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 8-Bromo-1-naphthalenecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.3005000000000013 | RDKit |
| Molar Refractivity | 58.607300000000016 | RDKit |
