| CAS Number | 1033330-27-6 |
| Catalog Number | AG0094SB(AGN-PC-0WQXJ3) |
| Chemical Name | 7-BROMO-4H-ISOQUINOLINE-1,3-DIONE |
| IUPAC Name | 7-bromo-4H-isoquinoline-1,3-dione |
| InChI | InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(12)11-9(13)7(5)4-6/h1-2,4H,3H2,(H,11,12,13) |
| InChI Key | KGFZTGLQLRNJLX-UHFFFAOYSA-N |
| MDL Number | MFCD12756049 |
| Molecular Formula | C9H6BrNO2 |
| Molecular Weight | 240.0534 |
| SMILES | O=C1NC(CC2=C1C=C(Br)C=C2)=O |
| Synonyms | 7-BROMOISOQUINOLINE-1,3(2H,4H)-DIONE,
1033330-27-6,
7-BROMO-4H-ISOQUINOLINE-1,3-DIONE,
ZX-RL001735,
MFCD12756049,
ZINC95630919,
AB66115,
FCH1376212,
AS-40238,
OR300133,
CS-0082164,
7-bromoisoquinoline-1,3(2H,4H)-dione, 95% - 1G 1g,
501130-49-0,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.958g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.056g/mol |
| Monoisotopic Mass | 238.958g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 46.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
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UN Code
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\N
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Certificate of Analysis
Lot Number