4-Methylbenzenesulfinamide - ≥95% , CAS No.6873-55-8

CAS: 6873-55-8 Cat. No.: M589884 Molecular Weight: 155.22 EC Number: 963-189-7

GRADE & PURITY ≥95%

Synonyms

MFCD06858374 | p-toluenesulfinamide | SY114833 | XJA08985 | SY261118 | 6-chloro-4-methyl-2H-chromen-2-one | Benzenesulfinamide, 4-methyl-, [S(R)]- | FT-0657477 | PARA-TOLENESULFINAMIDE | (R)-4-Methylbezenesulfinamide | MFCD06858375 | p-Toluenesulfinylamid

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD06858374 | p-toluenesulfinamide | SY114833 | XJA08985 | SY261118 | 6-chloro-4-methyl-2H-chromen-2-one | Benzenesulfinamide, 4-methyl-, [S(R)]- | FT-0657477 | PARA-TOLENESULFINAMIDE | (R)-4-Methylbezenesulfinamide | MFCD06858375 | p-Toluenesulfinylamid

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)N
• IUPAC Name: 4-methylbenzenesulfinamide
• InChIKey: YNJDSRPIGAUCEE-UHFFFAOYSA-N
• INCHI: 1S/C7H9NOS/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,8H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)N
• Molecular Weight: 155.22
• Reaxy-Rn: 2079558
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2079558&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Sulfinic acid amides Aminosulfinyl compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aminosulfinyl compound - Sulfinic acid derivative - Sulfinic acid amide - Sulfinyl compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

• Sensitivity: Light sensitive
• Molecular Weight: 155.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.04 Da
• Monoisotopic Mass: 155.04 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1