Arsenazo I - AR , CAS No.66019-20-3

CAS: 66019-20-3 Cat. No.: A110709 Molecular Weight: 614.28 EC Number: 266-069-6

GRADE & PURITY AR

Synonyms

ARSENAZO I 3-HYDRATE | Arsenazo I hydrate | sodium (E)-3-((2-(hydrogenarsonato)phenyl)diazenyl)-4,5-dihydroxynaphthalene-2,7-disulfonate | AKOS015902816 | D89681 | trisodium;4,5-dihydroxy-3-[[2-[hydroxy(oxido)arsoryl]phenyl]diazenyl]naphthalene-2,7-disulf

Shipped In

Normal

Specifications

Synonyms

ARSENAZO I 3-HYDRATE | Arsenazo I hydrate | sodium (E)-3-((2-(hydrogenarsonato)phenyl)diazenyl)-4, 5-dihydroxynaphthalene-2, 7-disulfonate | AKOS015902816 | D89681 | trisodium;4, 5-dihydroxy-3-[[2-[hydroxy(oxido)arsoryl]phenyl]diazenyl]naphthalene-2, 7-disulf

Specifications & Purity

AR

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488192196
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192196
• Canonical Smiles: C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[As](=O)(O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;4,5-dihydroxy-3-[[2-[hydroxy(oxido)arsoryl]phenyl]diazenyl]naphthalene-2,7-disulfonate
• InChIKey: NBVFGAJJMPGDDH-UHFFFAOYSA-K
• INCHI: 1S/C16H13AsN2O11S2.3Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
• Isomeric SMILES: C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[As](=O)(O)[O-].[Na+].[Na+].[Na+]
• UN Number: 3280
• Molecular Weight: 614.28
• Reaxy-Rn: 5714331
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5714331&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: 2-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Phenoxides Pentaorganoarsanes Sulfonyls Organosulfonic acids Azo compounds Sulfur-containing organoarsenic compounds Propargyl-type 1,3-dipolar organic compounds Oxygen-containing organoarsenic compounds Organic metalloid salts Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Monocyclic benzene moiety - Pentaorganoarsane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Oxygen-containing organoarsenic compound - Sulfur-containing organoarsenic compound - Organic alkali metal salt - Organic metalloid salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic sodium salt - Organic salt - Organic metalloid moeity - Organoarsenic compound - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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 sensitive.
• Melt Point(°C): >300°C
• Molecular Weight: 614.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 3
• Exact Mass: 613.864 Da
• Monoisotopic Mass: 613.864 Da
• Topological Polar Surface Area: 257.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 942.000
• 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: 4

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