2-(4-Aminophenylthio)acetic acid - ≥97% , CAS No.104-18-7

CAS: 104-18-7 Cat. No.: A165606 Molecular Weight: 183.23 EC Number: 203-182-1

GRADE & PURITY ≥97%

Synonyms

AKOS005206813 | p-Aminothiophenoxyacetic acid | 2-((4-Aminophenyl)thio)aceticacid | 6ZV6XHL9WA | [(p-Aminophenyl)thio]acetic acid | AS-47758 | S-(p-Aminophenyl)thioglycolic acid | Acetic acid, ((4-aminophenyl)thio)- | EN300-1168865 | Acetic acid, [(p-amin

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

AKOS005206813 | p-Aminothiophenoxyacetic acid | 2-((4-Aminophenyl)thio)aceticacid | 6ZV6XHL9WA | [(p-Aminophenyl)thio]acetic acid | AS-47758 | S-(p-Aminophenyl)thioglycolic acid | Acetic acid, ((4-aminophenyl)thio)- | EN300-1168865 | Acetic acid, [(p-amin

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183875
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183875
• Canonical Smiles: C1=CC(=CC=C1N)SCC(=O)O
• IUPAC Name: 2-(4-aminophenyl)sulfanylacetic acid
• InChIKey: CTPIHHXCACYCIV-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
• Isomeric SMILES: C1=CC(=CC=C1N)SCC(=O)O
• WGK Germany: 3
• Molecular Weight: 183.23
• Reaxy-Rn: 2720454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2720454&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Amino acids Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Sulfenyl compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

• Solubility: Soluble in methanol, acetone, toluene, n-octanol, acetonitrile, ethyl acetate, dichloromethane.
• Sensitivity: Air sensitive
• Melt Point(°C): 200°C
• Molecular Weight: 183.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.035 Da
• Monoisotopic Mass: 183.035 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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