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7H-Benz(de)anthracen-7-one, 3,9-dibromo- - ≥95% , CAS No.81-98-1
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GRADE & PURITY ≥95%
Storage
Room temperature
Shipped In
Normal
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Why this grade
≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
≥95%
Storage
Room temperature
Shipped In
Normal
Purity
≥95%
Names and Identifiers
| Canonical Smiles | C1=CC2=C(C=CC3=C2C(=C1)C(=O)C4=C3C=CC(=C4)Br)Br |
|---|---|
| IUPAC Name | 3,9-dibromobenzo[b]phenalen-7-one |
| InChIKey | XBZKJGBIPSQKAU-UHFFFAOYSA-N |
| 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 |
| Isomeric SMILES | C1=CC2=C(C=CC3=C2C(=C1)C(=O)C4=C3C=CC(=C4)Br)Br |
| Alternate CAS | 81-98-1 |
| PubChem CID | 66498 |
| NSC Number | 84191 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenanthrenes and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenanthrenes and derivatives |
| Alternative Parents | Polybrominated biphenyls Anthracenes Aryl ketones Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Polybrominated biphenyl - Phenanthrene - Anthracene - Aryl ketone - Aryl halide - Aryl bromide - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 388.100 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 387.892 Da |
| Monoisotopic Mass | 385.894 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 410.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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