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2，2，2-Trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethanone - ≥95%, high purity , CAS No.120095-64-9

COA

Grade & Purity:

≥95%

Cas Number: 120095-64-9
Molecular Weight: 272.5
PubChem CID: 7015471

In stock

Item Number

T710061

Grouped product items
SKU	Size	Availability	Price
T710061-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$63.90
T710061-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$177.90
T710061-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$721.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Imidazoles
      - Level5 Substituted imidazoles
        Level6 Nitroimidazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Nitroimidazoles
Alternative Parents	1,2,4-trisubstituted imidazoles Aryl alkyl ketones Nitroaromatic compounds Imidolactams N-substituted imidazoles Alpha-chloroketones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organochlorides Alkyl chlorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1,2,4-trisubstituted-imidazole - Nitroimidazole - Nitroaromatic compound - Trisubstituted imidazole - Aryl ketone - Aryl alkyl ketone - N-substituted imidazole - Imidolactam - Alpha-haloketone - Alpha-chloroketone - Heteroaromatic compound - Organic nitro compound - Ketone - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl halide - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Alkyl chloride - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro 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-(1-methyl-4-nitroimidazol-2-yl)ethanone
INCHI	InChI=1S/C6H4Cl3N3O3/c1-11-2-3(12(14)15)10-5(11)4(13)6(7,8)9/h2H,1H3
InChIKey	INKVZBLTZFTRTH-UHFFFAOYSA-N
Smiles	CN1C=C(N=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
Isomeric SMILES	CN1C=C(N=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
Alternate CAS	120095-64-9
PubChem CID	7015471
Molecular Weight	272.5

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	272.500 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	270.932 Da
Monoisotopic Mass	270.932 Da
Topological Polar Surface Area	80.700 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	288.000
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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