Dimethyl 2-(4-chloro-2-nitrophenyl)malonate - ≥98% , CAS No.147124-32-1

CAS: 147124-32-1 Cat. No.: D181569 Molecular Weight: 287.7

GRADE & PURITY ≥98%

Synonyms

AKOS005070715 | dimethyl 2-(4-chloro-2-nitrophenyl)malonate | 1,3-dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate | SR-01000634045-1 | 2-(4-Chloro-2-nitro-phenyl)-malonic acid dimethyl ester | SCHEMBL624054 | CCG-44194 | 5W-0075 | MFCD00179451 | HMS559C1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005070715 | dimethyl 2-(4-chloro-2-nitrophenyl)malonate | 1, 3-dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate | SR-01000634045-1 | 2-(4-Chloro-2-nitro-phenyl)-malonic acid dimethyl ester | SCHEMBL624054 | CCG-44194 | 5W-0075 | MFCD00179451 | HMS559C1

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C(C1=C(C=C(C=C1)Cl)[N+](=O)[O-])C(=O)OC
• IUPAC Name: dimethyl 2-(4-chloro-2-nitrophenyl)propanedioate
• InChIKey: XNQGJNNDVKLNQO-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3
• Isomeric SMILES: COC(=O)C(C1=C(C=C(C=C1)Cl)[N+](=O)[O-])C(=O)OC
• Molecular Weight: 287.7
• Reaxy-Rn: 5877918
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5877918&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides 1,3-dicarbonyl compounds Methyl esters 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 - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 287.650 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 287.02 Da
• Monoisotopic Mass: 287.02 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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