4-Heptylbenzoyl Chloride - ≥98%(T) , CAS No.50606-96-7

CAS: 50606-96-7 Cat. No.: H157130 Molecular Weight: 238.76 Beilstein Registry Number: 9(4)1954 EC Number: 256-648-1

GRADE & PURITY ≥98%(T)

Synonyms

4-n-heptyl benzoic acid chloride | 4-Heptylbenzoyl chloride | F17022 | FT-0618578 | 4-Heptylbenzoyl chloride, 99% | SCHEMBL1021538 | DTXSID2068559 | EINECS 256-648-1 | Benzoyl chloride, 4-heptyl- | W-105943 | H0792 | BS-43807 | p-Heptylbenzoyl chloride |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Heptylbenzoyl chloride was used in the synthesis of 3-O-acyl derivative by reacting with betulinic acid.

Specifications

Synonyms

4-n-heptyl benzoic acid chloride | 4-Heptylbenzoyl chloride | F17022 | FT-0618578 | 4-Heptylbenzoyl chloride, 99% | SCHEMBL1021538 | DTXSID2068559 | EINECS 256-648-1 | Benzoyl chloride, 4-heptyl- | W-105943 | H0792 | BS-43807 | p-Heptylbenzoyl chloride |

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488188459
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188459
• Canonical Smiles: CCCCCCCC1=CC=C(C=C1)C(=O)Cl
• IUPAC Name: 4-heptylbenzoyl chloride
• InChIKey: WHTFLTOKFXTJGV-UHFFFAOYSA-N
• INCHI: 1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3
• Isomeric SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)Cl
• WGK Germany: 3
• Molecular Weight: 238.76
• Beilstein: 9(4)1954
• Reaxy-Rn: 2092107
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2092107&ln=

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: 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
• 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

• Sensitivity: Moisture sensitive
• Refractive Index: 1.52
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 196°C/40mmHg(lit.)
• Molecular Weight: 238.750 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 238.112 Da
• Monoisotopic Mass: 238.112 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 195.000
• 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