2-[(4-Chlorophenyl)thio]-5-nitrobenzoic acid - ≥97% , CAS No.66949-29-9

CAS: 66949-29-9 Cat. No.: C1059237 Molecular Weight: 309.730

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)Cl
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid
• InChIKey: BVVJQOLVSLSVQN-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClNO4S/c14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)
• Molecular Weight: 309.730

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: Diarylthioethers O-sulfanylbenzoic acids Benzoic acids Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous thioesters Organic oxoazanium compounds Monocarboxylic acids and derivatives Sulfenyl compounds Carboxylic acids 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 - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Aryl thioether - Benzoyl - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl halide - Vinylogous thioester - Aryl chloride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Organic oxoazanium - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - 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: 309.730 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 308.986 Da
• Monoisotopic Mass: 308.986 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 368.000
• 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