2,4,6-Triisopropylbenzoyl chloride - ≥95% , CAS No.57199-00-5

CAS: 57199-00-5 Cat. No.: B301313 Molecular Weight: 266.81 EC Number: 260-614-1

GRADE & PURITY ≥95%

Synonyms

2,4,6-Triisopropylbenzoyl chloride|57199-00-5|2,4,6-tri(propan-2-yl)benzoyl chloride|benzoyl chloride, 2,4,6-tris(1-methylethyl)-|2,4,6-Triisopropylbenzoylchloride|2,4,6-Tris(isopropyl)benzoyl chloride|EINECS 260-614-1|SCHEMBL7484474|DTXSID40205830|2,4,6-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 4, 6-Triisopropylbenzoyl chloride | 57199-00-5 | 2, 4, 6-tri(propan-2-yl)benzoyl chloride | benzoyl chloride, 2, 4, 6-tris(1-methylethyl)- | 2, 4, 6-Triisopropylbenzoylchloride | 2, 4, 6-Tris(isopropyl)benzoyl chloride | EINECS 260-614-1 | SCHEMBL7484474 | DTXSID40205830 | 2, 4, 6-

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)Cl)C(C)C
• IUPAC Name: 2,4,6-tri(propan-2-yl)benzoyl chloride
• InChIKey: OSKNTKJPGKHDHV-UHFFFAOYSA-N
• INCHI: 1S/C16H23ClO/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)Cl)C(C)C
• Molecular Weight: 266.81
• Reaxy-Rn: 2269534
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2269534&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Benzoic acids and derivatives Benzoyl derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Cumene - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Acyl halide - Acyl chloride - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic 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: Insoluble in water.
• Sensitivity: Moisture sensitive
• Molecular Weight: 266.800 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 266.144 Da
• Monoisotopic Mass: 266.144 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 265.000
• 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