4-Chloro-2-nitrotoluene - ≥98% , CAS No.89-59-8

CAS: 89-59-8 Cat. No.: C117888 Fórmula: C₇H₆ClNO₂ Peso molecular: 171.58 Beilstein Registry Number: 2046650 Número CE: 201-921-2

GRADE & PURITY ≥98%

Synonyms

SCHEMBL400340 | 4-CHLORO-2-NITROTOLUENE | Q19820040 | FT-0618043 | EN300-39010 | InChI=1/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H | 2-Nitro-4-chlorotoluene | 4-Chloro-2-nitrotoluene, 98% | 4-chlor-2-nitrotoluol | MFCD00007215 | CCRIS 3116 | 1-chloro-

Storage

Room temperature

Shipped In

FedEx DG Service

Visão geral

It is the starting reagent for synthesis of tricyclic indole-2-carboxylic acids, a potential NMDA-glycine antagonists.
It can be used in the synthesis of indigo dye.

Specifications

Sinónimos

SCHEMBL400340 | 4-CHLORO-2-NITROTOLUENE | Q19820040 | FT-0618043 | EN300-39010 | InChI=1/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H | 2-Nitro-4-chlorotoluene | 4-Chloro-2-nitrotoluene, 98% | 4-chlor-2-nitrotoluol | MFCD00007215 | CCRIS 3116 | 1-chloro-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504751213
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751213
• Sorrisos canónicos: CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-1-methyl-2-nitrobenzene
• InChIKey: SQFLFRQWPBEDHM-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
• SMILES isoméricas: CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• WGK Alemanha: 3
• Peso molecular: 171.58
• Beilstein: 2046650
• Reaxy-Rn: 2046651
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): 248 °F
• Ponto de inflamação (°C): 120 ℃
• Ponto de ebulição (°C): 115°C/11mmHg
• Ponto de fusão (°C): 36-39°C
• Peso molecular: 171.580 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 171.009 Da
• Monoisotopic Mass: 171.009 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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