Methyl 4-Chloro-2-nitrobenzoate - ≥97%(GC) , CAS No.42087-80-9

CAS: 42087-80-9 Cat. No.: M157999 Molecular Weight: 215.59 EC Number: 255-654-1

GRADE & PURITY ≥97%(GC)

Synonyms

UNII-UCG337W522 | METHYL 4-CHLORO-2-NITROBENZOATE | 4-Chloro-2-nitrobenzoic acid methyl ester | EINECS 255-654-1 | 2-Nitro-4-chlorobenzoic acid methyl ester | AC-26028 | MFCD00007213 | NSC 17028 | SCHEMBL1315721 | InChI=1/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-

Storage

Room temperature

Shipped In

Normal

Overview

Methyl 4-chloro-2-nitrobenzoate undergoes fluorodenitration in the presence of tetramethylammonium fluoride to yield methyl 4-chloro-2- fluorobenzoate.

Specifications

Synonyms

UNII-UCG337W522 | METHYL 4-CHLORO-2-NITROBENZOATE | 4-Chloro-2-nitrobenzoic acid methyl ester | EINECS 255-654-1 | 2-Nitro-4-chlorobenzoic acid methyl ester | AC-26028 | MFCD00007213 | NSC 17028 | SCHEMBL1315721 | InChI=1/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504753580
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753580
• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: methyl 4-chloro-2-nitrobenzoate
• InChIKey: JWOSXVMUUBWGOL-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 215.59
• Reaxy-Rn: 3288062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3288062&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Methyl esters Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 44 °C
• Molecular Weight: 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