(6-Chlorobenzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate - ≥98% , CAS No.893413-42-8

CAS: 893413-42-8 Cat. No.: W196200 Molecular Weight: 554.84 EC Number: 695-542-3 PubChem CID: 16039314

GRADE & PURITY ≥98%

Synonyms

MFCD14560589 | SY122093 | (6-Chlorobenzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate | [(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy]tris(pyrrolidin-1-yl)phosphanium; hexafluoro-lambda5-phosphanuide | AKOS030530118 | (6-Chlorobenzotriazol-1-y

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD14560589 | SY122093 | (6-Chlorobenzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate | [(6-chloro-1H-1, 2, 3-benzotriazol-1-yl)oxy]tris(pyrrolidin-1-yl)phosphanium; hexafluoro-lambda5-phosphanuide | AKOS030530118 | (6-Chlorobenzotriazol-1-y

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768010
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768010
• Canonical Smiles: C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC(=C5)Cl)N=N4.F[P-](F)(F)(F)(F)F
• IUPAC Name: (6-chlorobenzotriazol-1-yl)oxy-tripyrrolidin-1-ylphosphanium;hexafluorophosphate
• InChIKey: QJZCQEPNBRAYQL-UHFFFAOYSA-N
• INCHI: 1S/C18H27ClN6OP.F6P/c19-16-7-8-17-18(15-16)25(21-20-17)26-27(22-9-1-2-10-22,23-11-3-4-12-23)24-13-5-6-14-24;1-7(2,3,4,5)6/h7-8,15H,1-6,9-14H2;/q+1;-1
• Isomeric SMILES: C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC(=C5)Cl)N=N4.F[P-](F)(F)(F)(F)F
• WGK Germany: 3
• PubChem CID: 16039314
• Molecular Weight: 554.84

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 Aryl chlorides Triazoles Pyrrolidines Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxygen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Pyrrolidine - Triazole - 1,2,3-triazole - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic salt - Organic cation - 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

• Sensitivity: Moisture ＆heat sensitive
• Melt Point(°C): 173 °C(dec.)
• Molecular Weight: 554.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 554.131 Da
• Monoisotopic Mass: 554.131 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 534.000
• 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

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