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6-iodo-2,3-dimethyl-2H-indazole - 97%, high purity , CAS No.1234616-58-0
Basic Description
Synonyms
1234616-58-0 | 6-iodo-2,3-dimethyl-2H-indazole | 2,3-DIMETHYL-6-IODO-2H-INDAZOLE | 6-iodo-2,3-dimethylindazole | 2,3-DiMethyl-6-iodo-2H-in... | 2H-Indazole, 6-iodo-2,3-dimethyl- | MFCD17015988 | DTXSID20725526 | AKOS025290811 | PB28668 | AS-33639 | SY097269 | CS-0050189 | EN300-74
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzopyrazoles
Subclass
Indazoles
Intermediate Tree Nodes
Not available
Direct Parent
Indazoles
Alternative Parents
Benzenoids Aryl iodides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzopyrazole - Indazole - Aryl halide - Aryl iodide - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organoiodide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
6-iodo-2,3-dimethylindazole
INCHI
InChI=1S/C9H9IN2/c1-6-8-4-3-7(10)5-9(8)11-12(6)2/h3-5H,1-2H3
InChIKey
UKENDKYFSVCBRV-UHFFFAOYSA-N
Smiles
CC1=C2C=CC(=CC2=NN1C)I
Isomeric SMILES
CC1=C2C=CC(=CC2=NN1C)I
Molecular Weight
272.089
Reaxy-Rn
23374407
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23374407&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
272.090 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
271.981 Da
Monoisotopic Mass
271.981 Da
Topological Polar Surface Area
17.800 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
174.000
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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