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Molecule
3-Bromobenzanthrone
CAS: 81-96-9 · C17H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-96-9
- Molecular Formula
- C17H9BrO
- Molecular Mass
- 309.16 g/mol
Identifiers
CAS Registry Number
81-96-9
SMILES
O=C1c2ccccc2-c2ccc(Br)c3cccc1c23
InChI Key
WVECFEIAZAKUNF-UHFFFAOYSA-N
InChI
InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H
Names and Synonyms
- 3-Bromobenzanthrone Synonym
- 7H-Benz[de]anthracen-7-one, 3-bromo- Synonym
- 3-Bromo-7H-benz[de]anthracen-7-one Synonym
- 3-Bromobenzanthrone Synonym
- NSC 13976 Synonym
- 3-Bromobenzo[b]phenalen-7-one Synonym
- 3-Bromo-7H-benzo[de]anthracen-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.16 g/mol | CAS Common Chemistry |
| 309.16200000000003 g/mol | RDKit | |
| 309.162 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C=3C=CC(Br)=C4C=CC=C1C43 | CAS Common Chemistry |
| InChI | InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=WVECFEIAZAKUNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 3-Bromobenzanthrone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.8137000000000025 | RDKit |
| 4.8137 | RDKit | |
| Molar Refractivity | 80.51650000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 307.98367700800003 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 = 309.16 g/mol. Edit any field — others recompute live.
