Disperse Orange 37 - analytical standard , CAS No.13301-61-6

CAS: 13301-61-6 Cat. No.: D114116 Molecular Weight: 392.24 Beilstein Registry Number: 6348868 EC Number: 236-325-1

GRADE & PURITY Analytical standard

Synonyms

SCHEMBL22974892 | Disperse Orange 37 | 4-chloro picolinic acid | Propanenitrile, 3-((4-((2,6-dichloro-4-nitrophenyl)azo)phenyl)ethylamino)- | Tox21_302225 | Disperse Orange 59 | Disperse Orange 37 100 microg/mL in Acetonitrile | Disperse Orange 37, for mi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL22974892 | Disperse Orange 37 | 4-chloro picolinic acid | Propanenitrile, 3-((4-((2, 6-dichloro-4-nitrophenyl)azo)phenyl)ethylamino)- | Tox21_302225 | Disperse Orange 59 | Disperse Orange 37 100 microg/mL in Acetonitrile | Disperse Orange 37, for mi

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
• IUPAC Name: 3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propanenitrile
• InChIKey: KHZRTXVUEZJYNE-UHFFFAOYSA-N
• INCHI: 1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
• Isomeric SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
• WGK Germany: 3
• Molecular Weight: 392.24
• Beilstein: 6348868
• Reaxy-Rn: 1845235
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1845235&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Aryl chlorides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Nitrobenzene - 1,3-dichlorobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - Tertiary amine - Azo compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonitrile - Nitrile - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a 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

• Molecular Weight: 392.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 391.06 Da
• Monoisotopic Mass: 391.06 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 527.000
• 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

References

1. Junjie Huang, Dongxia Yan, Huixian Dong, Fei Li, Xingmei Lu, Jiayu Xin.  (2021)  Removal of trace amount impurities in glycolytic monomer of polyethylene terephthalate by recrystallization.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2021.106277]