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Molecule
6-Bromo-2-Naphthalenecarboxylic Acid
CAS: 5773-80-8 · C11H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5773-80-8
- Molecular Formula
- C11H7BrO2
- Molecular Mass
- 251.08 g/mol
Identifiers
CAS Registry Number
5773-80-8
SMILES
O=C(O)c1ccc2cc(Br)ccc2c1
InChI Key
NPMCAVBMOTZUPD-UHFFFAOYSA-N
InChI
InChI=1S/C11H7BrO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
Names and Synonyms
- 6-Bromo-2-Naphthalenecarboxylic Acid Systematic Name
- 2-Naphthalenecarboxylic acid, 6-bromo- Synonym
- 2-Naphthoic acid, 6-bromo- Synonym
- 6-Bromo-2-naphthalenecarboxylic acid Synonym
- 6-Bromo-2-naphthoic acid Synonym
- 6-Bromo-2-naphthylacetic acid Synonym
- 2-Bromo-6-naphthoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.08 g/mol | CAS Common Chemistry |
| 251.07899999999998 g/mol | RDKit | |
| 251.079 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2C=C(Br)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7BrO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NPMCAVBMOTZUPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C | CAS Common Chemistry |
| Name | 6-Bromo-2-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 |
| 3.3005 | RDKit | |
| Molar Refractivity | 58.60730000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 251.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7BrO2.
