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2，2，2-Trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone - ≥95%, high purity , CAS No.53391-50-7

COA

Grade & Purity:

≥95%

Cas Number: 53391-50-7
Molecular Weight: 257.46
PubChem CID: 7018229

In stock

Item Number

T710089

Grouped product items
SKU	Size	Availability	Price
T710089-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$176.90
T710089-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$299.90
T710089-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$848.90
T710089-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,463.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic 1,3-dipolar compounds
  - Class Allyl-type 1,3-dipolar organic compounds
    - Subclass Organic nitro compounds
      - Level5 C-nitro compounds
        Level6 Nitroaromatic compounds

Kingdom	Organic compounds
Superclass	Organic 1,3-dipolar compounds
Class	Allyl-type 1,3-dipolar organic compounds
Subclass	Organic nitro compounds
Intermediate Tree Nodes	C-nitro compounds
Direct Parent	Nitroaromatic compounds
Alternative Parents	Aryl alkyl ketones Substituted pyrroles Heteroaromatic compounds Alpha-chloroketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl chlorides Organic cations
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Nitroaromatic compound - Aryl alkyl ketone - Aryl ketone - Substituted pyrrole - Alpha-haloketone - Alpha-chloroketone - Pyrrole - Heteroaromatic compound - Ketone - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Alkyl chloride - Alkyl halide - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
INCHI	InChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H
InChIKey	XFHRTOGIBMVNEV-UHFFFAOYSA-N
Smiles	C1=C(NC=C1[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl
Isomeric SMILES	C1=C(NC=C1[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl
PubChem CID	7018229
Molecular Weight	257.46

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	178-179
Molecular Weight	257.500 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	255.921 Da
Monoisotopic Mass	255.921 Da
Topological Polar Surface Area	78.700 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	260.000
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

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