4-Methyl-3-nitrobenzamide - ≥98% , CAS No.19013-11-7

CAS: 19013-11-7 Cat. No.: M300093 Formule: C₈H₈N₂O₃ Poids moléculaire: 180.16 Numéro CE: 242-752-4

GRADE & PURITY ≥98%

Synonyms

4-Methyl-3-nitrobenzamide | STK792340 | Benzamide, 4-methyl-3-nitro- | SCHEMBL13495914 | SCHEMBL1086346 | 3-Nitro-4-Methyl Benzamide | AC-10268 | DTXSID6066446 | SR-01000512117 | 3-Nitro-4-methylbenzamide | A813394 | Oprea1_473457 | Benzamide,4-methyl-3-n

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-Methyl-3-nitrobenzamide | STK792340 | Benzamide, 4-methyl-3-nitro- | SCHEMBL13495914 | SCHEMBL1086346 | 3-Nitro-4-Methyl Benzamide | AC-10268 | DTXSID6066446 | SR-01000512117 | 3-Nitro-4-methylbenzamide | A813394 | Oprea1_473457 | Benzamide,4-methyl-3-n

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]

IUPAC Name

4-methyl-3-nitrobenzamide

InChIKey

YEUGEQUFPMJGCD-UHFFFAOYSA-N

INCHI

1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)

Isomères SMILES

CC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]

Poids moléculaire

180.16

Reaxy-Rn

2102644

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2102644&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: p-Toluamides Nitrotoluenes Benzamides Nitroaromatic compounds Benzoyl derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - P-toluamide - Toluamide - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - Carboxamide group - Primary carboxylic acid amide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propriétés chimiques et physiques

• Poids moléculaire: 180.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 180.053 Da
• Monoisotopic Mass: 180.053 Da
• Topological Polar Surface Area: 88.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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