tris(p-isocyanatophenyl) thiophosphate - 27% solution in ethyl acetate , CAS No.4151-51-3

CAS: 4151-51-3 Cat. No.: T303680 Molecular Weight: 465.38 EC Number: 223-981-9 PubChem CID: 77798

GRADE & PURITY 27% solution in ethyl acetate

Synonyms

Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester) | Tris(4-isocyanatophenyl)thiophosphate | tris(p-isocyanatophenyl)thiophosphate | 0G637UP5EY | AMY28671 | TRIS(P-ISOCYANATOPHENYL) MONOSULFOPHOSPHATE | KGLSETWPYVUTQX-UHFFFAOYSA-N | SCHEMBL36756 | EINE

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester) | Tris(4-isocyanatophenyl)thiophosphate | tris(p-isocyanatophenyl)thiophosphate | 0G637UP5EY | AMY28671 | TRIS(P-ISOCYANATOPHENYL) MONOSULFOPHOSPHATE | KGLSETWPYVUTQX-UHFFFAOYSA-N | SCHEMBL36756 | EINE

Specifications & Purity

27% solution in ethyl acetate

Storage

Room temperature, Desiccated

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488185463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185463
• Canonical Smiles: C1=CC(=CC=C1N=C=O)OP(=S)(OC2=CC=C(C=C2)N=C=O)OC3=CC=C(C=C3)N=C=O
• IUPAC Name: tris(4-isocyanatophenoxy)-sulfanylidene-λ5-phosphane
• InChIKey: KGLSETWPYVUTQX-UHFFFAOYSA-N
• INCHI: 1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H
• Isomeric SMILES: C1=CC(=CC=C1N=C=O)OP(=S)(OC2=CC=C(C=C2)N=C=O)OC3=CC=C(C=C3)N=C=O
• PubChem CID: 77798
• Molecular Weight: 465.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Phenyl thiophosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Aryl thiophosphates
• Direct Parent: Phenyl thiophosphates
• Alternative Parents: Thiophosphate triesters Phenoxy compounds Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl thiophosphate - Phenoxy compound - Thiophosphate triester - Monocyclic benzene moiety - Benzenoid - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with 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: 465.400 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 465.018 Da
• Monoisotopic Mass: 465.018 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 696.000
• 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