2-Methylbenzamide - ≥98% , CAS No.527-85-5

CAS: 527-85-5 Cat. No.: M472492 Summenformel: C₈H₉NO Molekulargewicht: 135.16 EG-Nummer: 208-427-6

GRADE & PURITY ≥98%

Synonyms

methyl benzamide | CAS-527-85-5 | Benzamide, 2-methyl- | D97423 | Q27251545 | o-Tolylamide | Tox21_200187 | UNII-13WGF92B0H | CCRIS 4669 | ortho-toluamide | AMY25076 | HMS3039P12 | O-TOLUAMIDE [MI] | o-Methylbenzamide | NCGC00257741-01 | METHYLBENZAMIDE,

Storage

Room temperature

Übersicht

Description

2-Methylbenzamide (o-Toluamide) has been used in total synthesis of phenolic protoberberine alkaloid, cerasonine.

Specifications

Synonyme

methyl benzamide | CAS-527-85-5 | Benzamide, 2-methyl- | D97423 | Q27251545 | o-Tolylamide | Tox21_200187 | UNII-13WGF92B0H | CCRIS 4669 | ortho-toluamide | AMY25076 | HMS3039P12 | O-TOLUAMIDE [MI] | o-Methylbenzamide | NCGC00257741-01 | METHYLBENZAMIDE,

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488181166
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181166
• Kanonisches Lächeln: CC1=CC=CC=C1C(=O)N
• IUPAC Name: 2-methylbenzamide
• InChIKey: XXUNIGZDNWWYED-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)
• Isomere SMILES: CC1=CC=CC=C1C(=O)N
• Molekulargewicht: 135.16
• Reaxy-Rn: 970831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: o-Toluamides Benzoyl derivatives Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - O-toluamide - Toluamide - Benzoyl - Toluene - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent 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

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Discover Target: KCNH2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: alcohol: very soluble(lit.); benzene: very slightly soluble(lit.); cold water: insoluble(lit.); hydrochloric acid: very soluble (conc.)(lit.); water: very soluble (hot)(lit.)
• Schmelzpunkt (°C): 141-142°C
• Molekulargewicht: 135.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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