3-{[(2,5-Dichlorophenyl)thio]methyl}benzoic acid - ≥97% , CAS No.847783-87-3

CAS: 847783-87-3 Cat. No.: D1010493 Molecular Weight: 313.200 EC Number: 118-504-5

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)O)CSC2=C(C=CC(=C2)Cl)Cl
• IUPAC Name: 3-[(2,5-dichlorophenyl)sulfanylmethyl]benzoic acid
• InChIKey: QOTYCYCJDYLOOF-UHFFFAOYSA-N
• INCHI: 1S/C14H10Cl2O2S/c15-11-4-5-12(16)13(7-11)19-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
• Molecular Weight: 313.200

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: Benzoic acids
• Alternative Parents: Thiophenol ethers Dichlorobenzenes Benzoyl derivatives Alkylarylthioethers Aryl chlorides Sulfenyl compounds Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - 1,4-dichlorobenzene - Alkylarylthioether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thioether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 313.200 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 311.978 Da
• Monoisotopic Mass: 311.978 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 314.000
• 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