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

CAS: 13301-61-6 Cat. No.: D114116 Formula: C₁₇H₁₅Cl₂N₅O₂ Peso molecolare: 392.24 Beilstein Registry Number: 6348868 Numero EC: 236-325-1

QUALITÀ & PUREZZA 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

Specifiche

Sinonimi

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

Specifiche e purezza

analytical standard

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Nomi e identificatori

Pubchem Sid

528770126

Sorrisi canonici

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

Isomeri SMILES

CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl

WGK Germania

3

Peso molecolare

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
    • Classe Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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