| CAS Number | 53391-46-1 |
| Catalog Number | AG00DBM1(AGN-PC-0LIP96) |
| Chemical Name | 2-Chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone |
| IUPAC Name | 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone |
| InChI | InChI=1S/C6H5ClN2O3/c7-2-6(10)5-1-4(3-8-5)9(11)12/h1,3,8H,2H2 |
| InChI Key | KPBVFKXOWOKNRB-UHFFFAOYSA-N |
| MDL Number | MFCD06660508 |
| Molecular Formula | C6H5ClN2O3 |
| Molecular Weight | 188.5685 |
| SMILES | [O-][N+](C1C=C(C(CCl)=O)NC=1)=O |
| Synonyms | 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone,
53391-46-1,
2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one,
AC1NJ8M4,
AC1Q1Y8K,
CTK4J7853,
DTXSID90406673,
ZINC4200495,
AKOS000117369,
MCULE-3411657654,
NE50242,
EN300-10979,
2-CHLORO-1- ETHANONE,
ZINC04200495,
CID4868351,
|
| Complexity | 204 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 188.567g/mol |
| Monoisotopic Mass | 187.999g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 78.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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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H302-H315-H319-H335
|
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Packing Group
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\N
|
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Precautionary statements
|
P261-P280-P301+P312-P302+P352-P305+P351+P338
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|
UN Code
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\N
|
Certificate of Analysis
Lot Number