5-Chloro-2-methoxy-3-nitrobenzoic acid - ≥95% , CAS No.89894-14-4

CAS: 89894-14-4 Cat. No.: C768816 Molecular Weight: 231.59 PubChem CID: 43449069

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O
• IUPAC Name: 5-chloro-2-methoxy-3-nitrobenzoic acid
• InChIKey: BNPVOSZKWOIXHK-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
• Isomeric SMILES: COC1=C(C=C(C=C1[N+](=O)[O-])Cl)C(=O)O
• PubChem CID: 43449069
• Molecular Weight: 231.59

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: Nitrophenyl ethers O-methoxybenzoic acids and derivatives 3-halobenzoic acids Halobenzoic acids Benzoic acids Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Nitrobenzene - Methoxyaniline - Benzoic acid - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - 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

• Molecular Weight: 231.590 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 230.993 Da
• Monoisotopic Mass: 230.993 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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