5-Amino-2-chlorotoluene-4-sulfonic Acid - ≥98% , CAS No.88-53-9

CAS: 88-53-9 Cat. No.: A151633 Molecular Weight: 221.66 EC Number: 201-839-7

GRADE & PURITY ≥98%

Synonyms

2-chloro-5-amino-4-toluene sulfonic acid | 2-chloro-5-aminotoluene-4-sulfonic acid | 2-amino-5-chloro-4-methylbenzene-1-sulfonic acid | NCGC00258232-01 | VYZCFAPUHSSYCC-UHFFFAOYSA-N | DTXSID7026528 | Lake Red C Amine | Q17521832 | SCHEMBL315975 | CAS-88-5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-chloro-5-amino-4-toluene sulfonic acid | 2-chloro-5-aminotoluene-4-sulfonic acid | 2-amino-5-chloro-4-methylbenzene-1-sulfonic acid | NCGC00258232-01 | VYZCFAPUHSSYCC-UHFFFAOYSA-N | DTXSID7026528 | Lake Red C Amine | Q17521832 | SCHEMBL315975 | CAS-88-5

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N
• IUPAC Name: 2-amino-5-chloro-4-methylbenzenesulfonic acid
• InChIKey: VYZCFAPUHSSYCC-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClNO3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,9H2,1H3,(H,10,11,12)
• Isomeric SMILES: CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N
• RTECS: DB4807000
• Molecular Weight: 221.66
• Reaxy-Rn: 2973299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2973299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Aminotoluenes Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Aminotoluene - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

• Solubility: Solubility in water: Practically Insoluble; Degree of Solubility in water: 2 g/l 20 °C
• Molecular Weight: 221.660 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.991 Da
• Monoisotopic Mass: 220.991 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 274.000
• 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