4-Bromo-2-methylthiobenzamide - ≥96% , CAS No.397845-03-3

CAS: 397845-03-3 Cat. No.: B170133 Formula: C₈H₈BrNS Peso molecolare: 230.12 Numero EC: 637-050-3

GRADE & PURITY ≥96%

Synonyms

4-bromo-2-methylbenzothioamide | 4-Bromo-2-methylbenzene-1-carbothioamide | EN300-1599594 | 4-Bromo-2-methylthiobenzamide | 4-bromo-2-methyl-thiobenzamide | KANLQQZRNHDXHE-UHFFFAOYSA-N | MFCD09025669 | 4-bromo-2-methylbenzenecarbothioamide | 4-Bromo-2-met

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinonimi

4-bromo-2-methylbenzothioamide | 4-Bromo-2-methylbenzene-1-carbothioamide | EN300-1599594 | 4-Bromo-2-methylthiobenzamide | 4-bromo-2-methyl-thiobenzamide | KANLQQZRNHDXHE-UHFFFAOYSA-N | MFCD09025669 | 4-bromo-2-methylbenzenecarbothioamide | 4-Bromo-2-met

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged

Spedito in

Normal

Purezza

≥96%

Nomi e identificatori

Sorrisi canonici

CC1=C(C=CC(=C1)Br)C(=S)N

IUPAC Name

4-bromo-2-methylbenzenecarbothioamide

InChIKey

KANLQQZRNHDXHE-UHFFFAOYSA-N

INCHI

1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)

Isomeri SMILES

CC1=C(C=CC(=C1)Br)C(=S)N

WGK Germania

3

Peso molecolare

230.12

Reaxy-Rn

6191955

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6191955&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Toluenes Aryl bromides Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Bromobenzene - Aryl halide - Aryl bromide - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 150 °C
• Peso molecolare: 230.130 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 228.956 Da
• Monoisotopic Mass: 228.956 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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