2-Ethylhexanoyl chloride - ≥97% , CAS No.760-67-8

CAS: 760-67-8 Cat. No.: E139249 Formula: C₈H₁₅ClO Molecular Weight: 162.66 EC Number: 212-081-1

GRADE & PURITY ≥97%

Synonyms

2-(3-thienyl)acetonitrile | 2-Ethylhexanoyl chloride | InChI=1/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3 | 2-Ethyl Capronyl Chloride | 2-Ethylhexanoic acid, chloride | 2-ethylhexanoylchloride | 2-Ethyl-hexanoylchloride | 2-Ethylhexanoic acid chloride

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Ethylhexanoyl chloride was used in the preparation of 4-aza-6-ethyl-4-(2-ethylhexanoyloxy)-5-oxodecyl 2,3, 4,6-tetra-O-acetyl-l-thio-β-D glucopyranoside. It was also used in the preparation of poly(4,8-bis-alkyloxybenzo(1,2-b:4,5-b′)dithiophene-2,6-diyl-alt-(alkyl thieno(3,4-b)thiophene-2-carboxylate)-2,6-diyl), having very promising photovoltaic properties.

Specifications

Synonyms

2-(3-thienyl)acetonitrile | 2-Ethylhexanoyl chloride | InChI=1/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3 | 2-Ethyl Capronyl Chloride | 2-Ethylhexanoic acid, chloride | 2-ethylhexanoylchloride | 2-Ethyl-hexanoylchloride | 2-Ethylhexanoic acid chloride

Specifications & Purity

≥97%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508808013
• Canonical Smiles: CCCCC(CC)C(=O)Cl
• IUPAC Name: 2-ethylhexanoyl chloride
• InChIKey: WFSGQBNCVASPMW-UHFFFAOYSA-N
• INCHI: 1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3
• Isomeric SMILES: CCCCC(CC)C(=O)Cl
• WGK Germany: 1
• RTECS: MP4525000
• UN Number: 3265
• Packing Group: III
• Molecular Weight: 162.66
• Reaxy-Rn: 956601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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 acetone
• Sensitivity: Moisture sensitive
• Refractive Index: 1.433
• Flash Point(°F): 174°F
• Flash Point(°C): 79°C
• Boil Point(°C): 67-68 °C/11 mmHg
• Molecular Weight: 162.660 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 162.081 Da
• Monoisotopic Mass: 162.081 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1