2-Chloro-2',6'-dimethylacetanilide - ≥98% , CAS No.1131-01-7

CAS: 1131-01-7 Cat. No.: C153735 Peso molecular: 197.66 Beilstein Registry Number: 12(3)2464 Número EC: 214-460-7

GRADE & PURITY ≥98%

Synonyms

InChI=1/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13 | 2-Chloro-2',6'-dimethylacetanilide | AM20060255 | 4-(TRIMETHYLSILYL)BENZENEBORONIC ACID | [(2,6-dimethylphenyl)aminocarbonylmethyl]chloride | [(2,6-dimethylphenyl)aminocarbonyl

Storage

Room temperature

Shipped In

Normal

Descripción general

Usually used in simultaneous determination of the enantiomers of tocainide in blood plasma by gas-liquid chromatography with electron-capture detection.

Specifications

Sinónimos

InChI=1/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H, 6H2, 1-2H3, (H, 12, 13 | 2-Chloro-2', 6'-dimethylacetanilide | AM20060255 | 4-(TRIMETHYLSILYL)BENZENEBORONIC ACID | [(2, 6-dimethylphenyl)aminocarbonylmethyl]chloride | [(2, 6-dimethylphenyl)aminocarbonyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488184597
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184597
• Sonrisas canónicas: CC1=C(C(=CC=C1)C)NC(=O)CCl
• IUPAC Name: 2-chloro-N-(2,6-dimethylphenyl)acetamide
• InChIKey: FPQQSNUTBWFFLB-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• Isómeros SMILES: CC1=C(C(=CC=C1)C)NC(=O)CCl
• WGK Alemania: 3
• Peso molecular: 197.66
• Beilstein: 12(3)2464
• Reaxy-Rn: 781309
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=781309&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: m-Xylenes N-arylamides Chloroacetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Xylene - M-xylene - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 148 °C
• Peso molecular: 197.660 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 197.061 Da
• Monoisotopic Mass: 197.061 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• 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