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2，5-DIMETHYL-1-(4-NITROPHENYL)-1H-PYRROLE - ≥98%, high purity , CAS No.5044-22-4

COA

Grade & Purity:

≥98%

Cas Number: 5044-22-4
Molecular Weight: 216.24
PubChem CID: 459085

In stock

Item Number

D697781

Grouped product items
SKU	Size	Availability	Price	Qty
D697781-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$99.90
D697781-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$191.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrroles
    - Subclass Substituted pyrroles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Substituted pyrroles
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrroles
Alternative Parents	Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1-phenylpyrrole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
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	2,5-dimethyl-1-(4-nitrophenyl)pyrrole
INCHI	InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3
InChIKey	JXJRCFOGAIXRCU-UHFFFAOYSA-N
Smiles	CC1=CC=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C
Isomeric SMILES	CC1=CC=C(N1C2=CC=C(C=C2)[N+](=O)[O-])C
PubChem CID	459085
Molecular Weight	216.24

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	216.240 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	216.09 Da
Monoisotopic Mass	216.09 Da
Topological Polar Surface Area	50.800 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	246.000
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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