4-Chloro-3-methoxy-5-nitrobenzamide - ≥95% , CAS No.2137975-62-1

CAS: 2137975-62-1 Cat. No.: C980835 Molecular Weight: 230.6 PubChem CID: 131986555

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)N
• IUPAC Name: 4-chloro-3-methoxy-5-nitrobenzamide
• InChIKey: OGHNIYDWPIXGMG-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O4/c1-15-6-3-4(8(10)12)2-5(7(6)9)11(13)14/h2-3H,1H3,(H2,10,12)
• PubChem CID: 131986555
• Molecular Weight: 230.6

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: Nitrophenyl ethers
• Alternative Parents: 4-halobenzoic acids and derivatives Benzamides Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Chloroalkenes Carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - Halobenzene - Chlorobenzene - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Carboxamide group - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl chloride - Organic oxoazanium - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organochloride - Organic hyponitrite - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the 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

Chemical and Physical Properties

• Molecular Weight: 230.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.009 Da
• Monoisotopic Mass: 230.009 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 268.000
• 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