Activator 42 - 70-77 g/L (Activator 42 content, titration) , CAS No.175205-09-1

CAS: 175205-09-1 Cat. No.: A167937 Molecular Weight: 282.15 EC Number: 683-655-0

GRADE & PURITY 70-77 g/L (Activator 42 content, titration)

Synonyms

1H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]- | AC1989 | 2H-Tetrazole, 5-[3,5-bis(trifluoromethyl)phenyl]- | YSZCJ001 | 5-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetraazole # | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H-Tetrazole, 5-[3, 5-bis(trifluoromethyl)phenyl]- | AC1989 | 2H-Tetrazole, 5-[3, 5-bis(trifluoromethyl)phenyl]- | YSZCJ001 | 5-[3, 5-Bis(trifluoromethyl)phenyl]-2H-tetraazole # | 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxy

Specifications & Purity

70-77 g/L (Activator 42 content, titration)

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NNN=N2
• IUPAC Name: 5-[3,5-bis(trifluoromethyl)phenyl]-2H-tetrazole
• InChIKey: KKJFZIQEWZVVIV-UHFFFAOYSA-N
• INCHI: 1S/C9H4F6N4/c10-8(11,12)5-1-4(7-16-18-19-17-7)2-6(3-5)9(13,14)15/h1-3H,(H,16,17,18,19)
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NNN=N2
• WGK Germany: 3
• Molecular Weight: 282.15
• Reaxy-Rn: 38441621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38441621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Trifluoromethylbenzenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Trifluoromethylbenzene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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: 282.150 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 1
• Exact Mass: 282.034 Da
• Monoisotopic Mass: 282.034 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 295.000
• 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