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Molecule
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
Identifiers
CAS Registry Number
33626-98-1
SMILES
COC(=O)c1ccc2cc(Br)ccc2c1
InChI Key
JEUBRLPXJZOGPX-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3
Names and Synonyms
- 2-Naphthalenecarboxylic Acid, 6-Bromo-, Methyl Ester Synonym
- 2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester Synonym
- 2-Naphthoic acid, 6-bromo-, methyl ester Synonym
- Methyl 6-bromonaphthalene-2-carboxylate Synonym
- Methyl 6-bromo-2-naphthoate Synonym
- 6-Bromonaphthalene-2-carboxylic acid methyl ester Synonym
- 2-Bromo-6-methoxycarbonylnaphthalene Synonym
- Methyl 6-(3-benzyl-4-((2-methoxyethoxy)methoxy)phenyl)-2-naphthoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.11 g/mol | CAS Common Chemistry |
| 265.106 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 |
| 3.3889 | RDKit | |
| Molar Refractivity | 62.98750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 263.978591628 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 = 265.11 g/mol. Edit any field — others recompute live.
