4-Butylbenzoyl Chloride - ≥96%(GC)(T) , CAS No.28788-62-7

CAS: 28788-62-7 Cat. No.: B152370 Peso molecular: 196.67 Beilstein Registry Number: 9(3)2520 Número EC: 249-224-2

GRADE & PURITY ≥96%(GC)(T)

Synonyms

BS-43970 | MFCD00000699 | SCHEMBL1020423 | 4-Butylbenzoyl chloride, 97% | B2297 | DTXSID1067413 | 4-butyl-1-benzenecarbonyl chloride | p-n-butylbenzoyl chloride | F20426 | p-butylbenzoic acid chloride | 4-butylbenzoyl chloride (en) | 4-1-butylbenzoyl chlo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-43970 | MFCD00000699 | SCHEMBL1020423 | 4-Butylbenzoyl chloride, 97% | B2297 | DTXSID1067413 | 4-butyl-1-benzenecarbonyl chloride | p-n-butylbenzoyl chloride | F20426 | p-butylbenzoic acid chloride | 4-butylbenzoyl chloride (en) | 4-1-butylbenzoyl chlo

Especificaciones y pureza

≥96%(GC)(T)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥96%(GC)(T)

Nombres e identificadores

• Sonrisas canónicas: CCCCC1=CC=C(C=C1)C(=O)Cl
• IUPAC Name: 4-butylbenzoyl chloride
• InChIKey: OUOWCSJYDCPVDM-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3
• Isómeros SMILES: CCCCC1=CC=C(C=C1)C(=O)Cl
• WGK Alemania: 3
• Peso molecular: 196.67
• Beilstein: 9(3)2520
• Reaxy-Rn: 2207398
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207398&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid 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

Propiedades químicas y físicas

• Solubilidad: Reacts with water.
• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.54
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 155-156°C/22mmHg
• Peso molecular: 196.670 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 196.065 Da
• Monoisotopic Mass: 196.065 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 159.000
• 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