Phosphoramidic acid, phenyl-, diethyl ester - ≥97% , CAS No.1445-38-1

CAS: 1445-38-1 Cat. No.: P1071296 Molecular Weight: 229.21 EC Number: 635-703-7 PubChem CID: 15049

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOP(=O)(NC1=CC=CC=C1)OCC
• IUPAC Name: N-diethoxyphosphorylaniline
• InChIKey: GESBKELMKMNZLZ-UHFFFAOYSA-N
• INCHI: 1S/C10H16NO3P/c1-3-13-15(12,14-4-2)11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)
• Isomeric SMILES: CCOP(=O)(NC1=CC=CC=C1)OCC
• PubChem CID: 15049
• Molecular Weight: 229.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphoric diester monoamides
• Alternative Parents: Organic phosphoramides Benzene and substituted derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phosphoric diester monoamide - Organic phosphoric acid amide - Benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphoric diester monoamides. These are organophosphorus compounds containing a monoamide derivative of a phosphoric acid diester functional group. They have the general structure R1OP(=O)(OR2)N(R3)R4, where R1-R2 = organyl group and R3-R4 = H or organyl.
• 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: 229.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 229.087 Da
• Monoisotopic Mass: 229.087 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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