Methyl 2-Chloro-5-nitrobenzoate - ≥98%(GC) , CAS No.6307-82-0

CAS: 6307-82-0 Cat. No.: M136448 Peso molecular: 215.59 Beilstein Registry Number: 9(4)1228 Número EC: 613-139-2

GRADE & PURITY ≥98%(GC)

Synonyms

Methylester kyseliny 2-chlor-5-nitrobenzoove [Czech] | A834204 | SY007297 | C1732 | SCHEMBL422653 | 2-Chloro-5-nitrobenzoic acid methyl ester | 2-chloro-5-nitro-benzoic acid methyl ester | 6W-0299 | DTXSID90212397 | Z19718166 | Methyl 2-chloro-5-nitrobenz

Storage

Room temperature

Shipped In

Normal

Descripción general

Application：

Methyl 2-chloro-5-nitrobenzoate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.Application：

Specifications

Sinónimos

Methylester kyseliny 2-chlor-5-nitrobenzoove [Czech] | A834204 | SY007297 | C1732 | SCHEMBL422653 | 2-Chloro-5-nitrobenzoic acid methyl ester | 2-chloro-5-nitro-benzoic acid methyl ester | 6W-0299 | DTXSID90212397 | Z19718166 | Methyl 2-chloro-5-nitrobenz

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488182782
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182782
• Sonrisas canónicas: COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl
• IUPAC Name: methyl 2-chloro-5-nitrobenzoate
• InChIKey: VCYWZLGOWNCJNJ-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
• Isómeros SMILES: COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl
• RTECS: DG5426500
• Peso molecular: 215.59
• Beilstein: 9(4)1228
• Reaxy-Rn: 1966320
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1966320&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Methyl esters Vinylogous halides Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol. Insoluble in water.
• Punto de fusión (°C): 70 °C
• Peso molecular: 215.590 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 214.999 Da
• Monoisotopic Mass: 214.999 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• 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