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Molecule
3,9-Dibromo-7H-Benz[De]Anthracen-7-One
CAS: 81-98-1 · C17H8Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-98-1
- Molecular Formula
- C17H8Br2O
- Molecular Mass
- 388.06 g/mol
Identifiers
CAS Registry Number
81-98-1
SMILES
O=C1c2cc(Br)ccc2-c2ccc(Br)c3cccc1c23
InChI Key
XBZKJGBIPSQKAU-UHFFFAOYSA-N
InChI
InChI=1S/C17H8Br2O/c18-9-4-5-10-11-6-7-15(19)12-2-1-3-13(16(11)12)17(20)14(10)8-9/h1-8H
Names and Synonyms
- 3,9-Dibromo-7H-Benz[De]Anthracen-7-One Synonym
- 7H-Benz[de]anthracen-7-one, 3,9-dibromo- Synonym
- 3,9-Dibromo-7H-benz[de]anthracen-7-one Synonym
- 3,9-Dibromo-7-oxo-7H-benz[de]anthracene Synonym
- 3,9-Dibromobenzanthrone Synonym
- NSC 84191 Synonym
- 3,9-Dibromobenzo[b]phenalen-7-one Synonym
- 3,9-Dibromo-7H-benzo[de]anthracen-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.06 g/mol | CAS Common Chemistry |
| 388.05800000000005 g/mol | RDKit | |
| 388.058 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=CC=3C(Br)=CC=C(C4=CC=C(Br)C=C14)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C17H8Br2O/c18-9-4-5-10-11-6-7-15(19)12-2-1-3-13(16(11)12)17(20)14(10)8-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=XBZKJGBIPSQKAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,9-Dibromo-7H-benz[de]anthracen-7-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 5.576200000000002 | RDKit |
| 5.5762 | RDKit | |
| Molar Refractivity | 88.21650000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 385.894189076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 388.06 g/mol. Edit any field — others recompute live.
