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2-Naphthalenecarboxylic Acid, 6-Bromo-, Methyl Ester
CAS: 33626-98-1 | C12H9BrO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
33626-98-1
Molecular Formula:
C12H9BrO2
Molecular Mass:
265.11 g/mol
Names and Synonyms:
2-Naphthalenecarboxylic Acid, 6-Bromo-, Methyl Ester
2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester
2-Naphthoic acid, 6-bromo-, methyl ester
Methyl 6-bromonaphthalene-2-carboxylate
Methyl 6-bromo-2-naphthoate
6-Bromonaphthalene-2-carboxylic acid methyl ester
2-Bromo-6-methoxycarbonylnaphthalene
Methyl 6-(3-benzyl-4-((2-methoxyethoxy)methoxy)phenyl)-2-naphthoate
Identifiers:
SMILES:
COC(=O)c1ccc2cc(Br)ccc2c1
InChI:
InChI=1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3
Key Properties
Melting Point
125-127 °C
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 | 265.11 g/mol | CAS Common Chemistry |
| 265.106 g/mol | RDKit | |
| 263.978591628 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C2C=C(Br)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEUBRLPXJZOGPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | 2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3889000000000014 | RDKit |
| Molar Refractivity | 62.98750000000003 | RDKit |
