4-Bromo-3-(methylsulfanyl)benzoic acid - ≥95% , CAS No.851334-60-6

CAS: 851334-60-6 Cat. No.: B975557 Molecular Weight: 247.110 EC Number: 996-602-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=C(C=CC(=C1)C(=O)O)Br
• IUPAC Name: 4-bromo-3-methylsulfanylbenzoic acid
• InChIKey: RHYDEIRJFPKZAE-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• Molecular Weight: 247.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 M-sulfanylbenzoic acids and derivatives
            • Level7 M-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
• Direct Parent: M-sulfanylbenzoic acids
• Alternative Parents: Halobenzoic acids 4-halobenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Bromobenzenes Alkylarylthioethers Aryl bromides Sulfenyl compounds Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - M-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Sulfenyl compound - Thioether - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
• 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: 247.110 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.935 Da
• Monoisotopic Mass: 245.935 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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