4-(tert-Butyl)benzamide - ≥97% , CAS No.56108-12-4

CAS: 56108-12-4 Cat. No.: T344455 Molecular Weight: 177.25 EC Number: 666-866-2 PubChem CID: 92014

GRADE & PURITY ≥97%

Synonyms

4-tert.-butyl-benzamide | 4-(tert-Butyl)benzamide | L 783281 | Z33546472 | 6-Oxo-2-piperidinecarboxylic acid | Q27893868 | UNII-5E7907Z6BM | EN300-49255 | 4-tert-butylbenzamide | FT-0619492 | D70293 | Piperidinium, 4-((diphenylacetyl)oxy)-1,1-dimethyl-, i

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-tert.-butyl-benzamide | 4-(tert-Butyl)benzamide | L 783281 | Z33546472 | 6-Oxo-2-piperidinecarboxylic acid | Q27893868 | UNII-5E7907Z6BM | EN300-49255 | 4-tert-butylbenzamide | FT-0619492 | D70293 | Piperidinium, 4-((diphenylacetyl)oxy)-1, 1-dimethyl-, i

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186678
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186678
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)N
• IUPAC Name: 4-tert-butylbenzamide
• InChIKey: VIPMBJSGYWWHAO-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)N
• PubChem CID: 92014
• Molecular Weight: 177.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenylpropanes Benzoyl derivatives Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Benzamide - Benzoyl - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 171-175 °C
• Molecular Weight: 177.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 177.115 Da
• Monoisotopic Mass: 177.115 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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