2-[(3-chloro-4-fluorophenyl)amino]-N-[4-(piperidine-1-sulfonyl)phenyl]acetamide - ≥97% , CAS No.1346599-15-2

CAS: 1346599-15-2 Cat. No.: D350297 Molecular Weight: 390.45

GRADE & PURITY ≥97%

Synonyms

EC 249-828-6 | FT-0697075 | ISODECYL DIPHENYL PHOSPHATE | Diphenyl isodecyl phosphate | NCGC00260527-01 | CAS-29761-21-5 | Phosflex 390 | SCHEMBL272247 | DSSTox_CID_5465 | RYUJRXVZSJCHDZ-UHFFFAOYSA-N | Diphenyl 8-Methyl-1-nonanol Phosphate | CCRIS 4830 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EC 249-828-6 | FT-0697075 | ISODECYL DIPHENYL PHOSPHATE | Diphenyl isodecyl phosphate | NCGC00260527-01 | CAS-29761-21-5 | Phosflex 390 | SCHEMBL272247 | DSSTox_CID_5465 | RYUJRXVZSJCHDZ-UHFFFAOYSA-N | Diphenyl 8-Methyl-1-nonanol Phosphate | CCRIS 4830 |

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183251
• Canonical Smiles: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
• IUPAC Name: 8-methylnonyl diphenyl phosphate
• InChIKey: RYUJRXVZSJCHDZ-UHFFFAOYSA-N
• INCHI: 1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
• Isomeric SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
• Molecular Weight: 390.45
• Reaxy-Rn: 13205189
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13205189&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Aryl phosphates
          • Level6 Aryl phosphotriesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates
• Direct Parent: Aryl phosphotriesters
• Alternative Parents: Phenoxy compounds Monoalkyl phosphates Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl phosphotriester - Phenoxy compound - Monoalkyl phosphate - Benzenoid - Alkyl phosphate - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.
• 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: 390.500 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 390.196 Da
• Monoisotopic Mass: 390.196 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 391.000
• 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