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Molecule
4-Bromo-1,8-Naphthalic Anhydride
CAS: 81-86-7 · C12H5BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-86-7
- Molecular Formula
- C12H5BrO3
- Molecular Mass
- 277.07 g/mol
Identifiers
CAS Registry Number
81-86-7
SMILES
O=C1OC(=O)c2ccc(Br)c3cccc1c23
InChI Key
DTUOTSLAFJCQHN-UHFFFAOYSA-N
InChI
InChI=1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H
Names and Synonyms
- 4-Bromo-1,8-Naphthalic Anhydride Synonym
- 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-bromo- Synonym
- Naphthalic anhydride, 4-bromo- Synonym
- 6-Bromo-1H,3H-naphtho[1,8-cd]pyran-1,3-dione Synonym
- 4-Bromonaphthalic anhydride Synonym
- 4-Bromo-1,8-naphthalenedicarboxylic anhydride Synonym
- 4-Bromo-1,8-naphthalic acid anhydride Synonym
- 4-Bromo-1,8-naphthalic anhydride Synonym
- 4-Bromonaphthalene-1,8-dicarboxylic acid anhydride Synonym
- 4-Bromo-1,8-naphthoic anhydride Synonym
- 4-Bromo-1,8-naphtalic anhydride Synonym
- 8-Bromo-3-oxatricyclo[7.3.1.0 5,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione Synonym
- 6-Bromobenzo[de]isochromene-1,3-dione Synonym
- 4-Bromo-1,8-naphthalene anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.07 g/mol | CAS Common Chemistry |
| 277.073 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC=C(Br)C=3C=CC=C1C23 | CAS Common Chemistry |
| InChI | InChI=1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DTUOTSLAFJCQHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 4-Bromo-1,8-naphthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.9129000000000005 | RDKit |
| 2.9129 | RDKit | |
| Molar Refractivity | 61.39400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.94220612000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 277.07 g/mol. Edit any field — others recompute live.
