5-(Chloromethyl)-1,2,3-tris(dodecyloxy)benzene - ≥98% , CAS No.162709-84-4

CAS: 162709-84-4 Cat. No.: C587522 Molecular Weight: 679.54

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCl
• IUPAC Name: 5-(chloromethyl)-1,2,3-tridodecoxybenzene
• InChIKey: TZPUTMAFBSQBFS-UHFFFAOYSA-N
• INCHI: 1S/C43H79ClO3/c1-4-7-10-13-16-19-22-25-28-31-34-45-41-37-40(39-44)38-42(46-35-32-29-26-23-20-17-14-11-8-5-2)43(41)47-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36,39H2,1-3H3
• Isomeric SMILES: CCCCCCCCCCCCOC1=CC(=CC(=C1OCCCCCCCCCCCC)OCCCCCCCCCCCC)CCl
• Molecular Weight: 679.54
• Reaxy-Rn: 7731457
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7731457&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl halides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl chlorides
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzyl chloride - Phenol ether - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl chlorides. These are organic compounds containing a benzene skeleton substituted with a chloromethyl group.
• 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

• Molecular Weight: 679.500 g/mol
• XLogP3: 19.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 37
• Exact Mass: 678.572 Da
• Monoisotopic Mass: 678.572 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 566.000
• 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