5,6-Dimethyl-1,2,3-benzotriazole Hydrate - ≥99% , CAS No.4184-79-6

CAS: 4184-79-6 Cat. No.: D155366 Molecular Weight: 147.18(as Anhydrous) EC Number: 224-058-3

GRADE & PURITY ≥99%

Synonyms

2-(2-Chloroethoxy)-N-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)benzenesulfonamide | MFCD00010095 | AI3-52170 | EINECS 224-058-3 | 5,6-Dimethyl-1H-benzotriazole | SCHEMBL271074 | 5,6-Dimethyl-1H-1,2,3-benzotriazole # | chioropyrazine | DTXSID

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(2-Chloroethoxy)-N-(((4-methoxy-6-methyl-1, 3, 5-triazin-2-yl)amino)carbonyl)benzenesulfonamide | MFCD00010095 | AI3-52170 | EINECS 224-058-3 | 5, 6-Dimethyl-1H-benzotriazole | SCHEMBL271074 | 5, 6-Dimethyl-1H-1, 2, 3-benzotriazole # | chioropyrazine | DTXSID

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488185471
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185471
• Canonical Smiles: CC1=CC2=NNN=C2C=C1C
• IUPAC Name: 5,6-dimethyl-2H-benzotriazole
• InChIKey: MVPKIPGHRNIOPT-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
• Isomeric SMILES: CC1=CC2=NNN=C2C=C1C
• Molecular Weight: 147.18(as Anhydrous)
• Reaxy-Rn: 7579983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7579983&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 147.180 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 147.08 Da
• Monoisotopic Mass: 147.08 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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