Methyl 4-(phenylcarbamoyl)benzoate - ≥98% , CAS No.3814-10-6

CAS: 3814-10-6 Cat. No.: M134950 Peso molecular: 255.269 Número EC: 662-112-1

GRADE & PURITY ≥98%

Synonyms

AKOS001302678 | MFCD00157832 | methyl 4-(phenylcarbamoyl)benzoate | Benzoic acid, 4-[(phenylamino)carbonyl]-, methyl ester | XTAGEOVGQDJRIC-UHFFFAOYSA-N | DTXSID30405509 | Methyl 4-(N-phenylcaramoyl)benzoate | AC-24893 | Methyl 4-(N-Phenylcarbomoyl)benzo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS001302678 | MFCD00157832 | methyl 4-(phenylcarbamoyl)benzoate | Benzoic acid, 4-[(phenylamino)carbonyl]-, methyl ester | XTAGEOVGQDJRIC-UHFFFAOYSA-N | DTXSID30405509 | Methyl 4-(N-phenylcaramoyl)benzoate | AC-24893 | Methyl 4-(N-Phenylcarbomoyl)benzo

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488194961
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194961
• Sonrisas canónicas: COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2
• IUPAC Name: methyl 4-(phenylcarbamoyl)benzoate
• InChIKey: XTAGEOVGQDJRIC-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO3/c1-19-15(18)12-9-7-11(8-10-12)14(17)16-13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17)
• Isómeros SMILES: COC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2
• Peso molecular: 255.269
• Reaxy-Rn: 2380869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2380869&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzoic acid esters Benzamides Benzoyl derivatives Methyl esters Secondary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Methyl ester - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

• Punto de fusión (°C): 194 °C
• Peso molecular: 255.270 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.09 Da
• Monoisotopic Mass: 255.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 315.000
• 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