2,3-Bis(4-nitrophenyl)-5-phenyltetrazolium Chloride - ≥98% , CAS No.69231-13-6

CAS: 69231-13-6 Cat. No.: B152160 Molecular Weight: 424.8 EC Number: 677-966-0

GRADE & PURITY ≥98%

Synonyms

B1047 | 2,3-Bis(4-nitrophenyl)-5-phenyl-tetrazol-2-ium chloride | AKOS032958209 | 2,3-bis(4-nitrophenyl)-5-phenyltetrazol-2-ium;chloride | 2,3-bis(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium chloride | 2,3-Bis-(4-nitrophenyl)-5-phenyltetrazolium chloride |

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

B1047 | 2, 3-Bis(4-nitrophenyl)-5-phenyl-tetrazol-2-ium chloride | AKOS032958209 | 2, 3-bis(4-nitrophenyl)-5-phenyltetrazol-2-ium;chloride | 2, 3-bis(4-nitrophenyl)-5-phenyl-2H-tetrazol-3-ium chloride | 2, 3-Bis-(4-nitrophenyl)-5-phenyltetrazolium chloride |

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766273
• Canonical Smiles: C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-].[Cl-]
• IUPAC Name: 2,3-bis(4-nitrophenyl)-5-phenyltetrazol-2-ium;chloride
• InChIKey: KFGKIZPNGJPTCD-UHFFFAOYSA-M
• INCHI: 1S/C19H13N6O4.ClH/c26-24(27)17-10-6-15(7-11-17)22-20-19(14-4-2-1-3-5-14)21-23(22)16-8-12-18(13-9-16)25(28)29;/h1-13H;1H/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-].[Cl-]
• Molecular Weight: 424.8
• Reaxy-Rn: 3856416
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3856416&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: Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic chloride salt - Organic cation - 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

• Sensitivity: Light Sensitive,Hygroscopic
• Molecular Weight: 424.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 424.069 Da
• Monoisotopic Mass: 424.069 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 532.000
• 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: 2

XLogP3