4-n-Propylbenzoyl chloride - ≥98% , CAS No.52710-27-7

CAS: 52710-27-7 Cat. No.: P133875 Molecular Weight: 182.65 EC Number: 620-904-4

GRADE & PURITY ≥98%

Synonyms

AS-58762 | Benzoyl chloride, 4-propyl- | NZYPCJXREKMMCJ-UHFFFAOYSA- | 4-Propylbenzoylchloride | 4-Propyl benzoyl chloride | J-515972 | p-Propylbenzoyl chloride | 4-propylbenzene-1-carbonyl chloride | FT-0619439 | 4-(n-propyl)benzoyl chloride | AKOS0158904

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-58762 | Benzoyl chloride, 4-propyl- | NZYPCJXREKMMCJ-UHFFFAOYSA- | 4-Propylbenzoylchloride | 4-Propyl benzoyl chloride | J-515972 | p-Propylbenzoyl chloride | 4-propylbenzene-1-carbonyl chloride | FT-0619439 | 4-(n-propyl)benzoyl chloride | AKOS0158904

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528760078
• Canonical Smiles: CCCC1=CC=C(C=C1)C(=O)Cl
• IUPAC Name: 4-propylbenzoyl chloride
• InChIKey: NZYPCJXREKMMCJ-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3
• Isomeric SMILES: CCCC1=CC=C(C=C1)C(=O)Cl
• WGK Germany: 3
• UN Number: 3265
• Packing Group: II
• Molecular Weight: 182.65

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: Benzoic acids and derivatives
• Alternative Parents: Phenylpropanes Benzoyl derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Reacts with water. Soluble in hot hexane, toluene, dichloromethane.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.54
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 124-126℃/10mm Hg
• Molecular Weight: 182.640 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 182.05 Da
• Monoisotopic Mass: 182.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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