Introduction：Basic information about CAS 561-20-6|cacotheline, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | cacotheline |
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| CAS Number | 561-20-6 | Molecular Weight | 427.40700 |
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| Density | 1.62 g/cm3 | Boiling Point | 695.8ºC at 760 mmHg |
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| Molecular Formula | C21H21N3O7 | Melting Point | / |
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| MSDS | / | Flash Point | 374.6ºC |
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Names
| Name | cacotheline |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.62 g/cm3 |
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| Boiling Point | 695.8ºC at 760 mmHg |
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| Molecular Formula | C21H21N3O7 |
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| Molecular Weight | 427.40700 |
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| Flash Point | 374.6ºC |
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| Exact Mass | 427.13800 |
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| PSA | 141.76000 |
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| LogP | 0.82490 |
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| Index of Refraction | 1.71 |
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| InChIKey | IVEMPCACOMNRGI-OFDJEBHLSA-N |
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| SMILES | O=C(O)CC1OCC=C2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35 |
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Safety Information
| Safety Phrases | S22-S24/25 |
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| RIDADR | 2811 |
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| Packaging Group | III |
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| Hazard Class | 6.1(b) |
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Synonyms
| 4-Nitro-2,3-dioxo-2,3-dihydro-9,10-seco-strychnidin-10-saeure |
| 2,3-Dihydro-4-nitro-2,3-dioxo-9,10-secostrychinidin-10-oic acid |
| 4-nitro-2,3-dioxo-2,3-dihydro-9,10-seco-strychnidin-10-oic acid |
| MFCD00077211 |
| NITROBRUCIQUINONE |
| CACOTHELIN |
| EINECS 209-215-6 |
| 2,3-dihydro-4-nitro-2,3-dioxo-10-secostrychnidin-10-oicacid |
| nitrobrucine |
| Cacotheline Monohydrate |
