4-Nitrophenyl phosphate, bis(cyclohexylammonium) salt - ≥97% , CAS No.52483-84-8

CAS: 52483-84-8 Cat. No.: N330947 Molecular Weight: 417.44 Beilstein Registry Number: 6553276 EC Number: 257-949-0

GRADE & PURITY ≥97%

Synonyms

EINECS 257-949-0 | cyclohexanamine;(4-nitrophenyl) dihydrogen phosphate | 4-Nitrophenyl phosphate bis(cyclohexylammonium)salt | AKOS016015770 | F87999 | AKOS015916609 | p-Nitrophenyl dihydrogen phosphate, compound with cyclohexylamine (1:2) | 4-Nitropheny

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EINECS 257-949-0 | cyclohexanamine;(4-nitrophenyl) dihydrogen phosphate | 4-Nitrophenyl phosphate bis(cyclohexylammonium)salt | AKOS016015770 | F87999 | AKOS015916609 | p-Nitrophenyl dihydrogen phosphate, compound with cyclohexylamine (1:2) | 4-Nitropheny

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: 504756561
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756561
• Canonical Smiles: C1CCC(CC1)N.C1CCC(CC1)N.C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
• IUPAC Name: cyclohexanamine;(4-nitrophenyl) dihydrogen phosphate
• InChIKey: KXNNUYCXODNFBD-UHFFFAOYSA-N
• INCHI: 1S/C6H6NO6P.2C6H13N/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*7-6-4-2-1-3-5-6/h1-4H,(H2,10,11,12);2*6H,1-5,7H2
• Isomeric SMILES: C1CCC(CC1)N.C1CCC(CC1)N.C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
• WGK Germany: 3
• Molecular Weight: 417.44
• Beilstein: 6553276
• Reaxy-Rn: 6553276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6553276&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 phosphomonoesters
            • Level7 Phenyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Aryl phosphates - Aryl phosphomonoesters
• Direct Parent: Phenyl phosphates
• Alternative Parents: Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Cyclohexylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenyl phosphate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is 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

• Solubility: Soluble in water (10 mg/ml).
• Refractive Index: n20D1.62 (Predicted)
• Melt Point(°C): 199-200℃
• Molecular Weight: 417.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 417.203 Da
• Monoisotopic Mass: 417.203 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 296.000
• 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: 3

XLogP3