1-isothiocyanato-PEG4-Alcohol - ≥98% , CAS No.1835759-69-7

CAS: 1835759-69-7 Cat. No.: I596776 Molecular Weight: 235.30

GRADE & PURITY ≥98%

Synonyms

1835759-69-7 | 2-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethoxy]ethanol | MS-23361 | AKOS040740980 | DTXSID501238657 | BP-22970 | 1-isothiocyanato-PEG4-Alcohol | 2-(2-(2-(2-isothiocyanatoethoxy)ethoxy)ethoxy)ethan-1-ol | C70211 | HY-141246 | 3,6,9-Trioxa-12-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

1-isothiocyanato-PEG4-Alcohol is a crosslinker containing an hydroxyl group and isothiocyanato group. The hydroxyl group can undergo different reactions to further derivatize the compound. Isothiocyanate and its linkage isomer thiocyanate are ligands in coordination chemistry. The hydrophilic PEG spacer increases solubility in aqueous media.

Specifications

Synonyms

1835759-69-7 | 2-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethoxy]ethanol | MS-23361 | AKOS040740980 | DTXSID501238657 | BP-22970 | 1-isothiocyanato-PEG4-Alcohol | 2-(2-(2-(2-isothiocyanatoethoxy)ethoxy)ethoxy)ethan-1-ol | C70211 | HY-141246 | 3, 6, 9-Trioxa-12-

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(COCCOCCOCCO)N=C=S
• IUPAC Name: 2-[2-[2-(2-isothiocyanatoethoxy)ethoxy]ethoxy]ethanol
• InChIKey: ZFBITNPIULLZRY-UHFFFAOYSA-N
• INCHI: 1S/C9H17NO4S/c11-2-4-13-6-8-14-7-5-12-3-1-10-9-15/h11H,1-8H2
• Isomeric SMILES: C(COCCOCCOCCO)N=C=S
• Alternate CAS: 1835759-69-7
• Molecular Weight: 235.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Dialkyl ethers
          • Level6 Polyethylene glycols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Dialkyl ethers
• Direct Parent: Polyethylene glycols
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Polyethylene glycol - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
• 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: Light sensitive；Moisture sensitive
• Molecular Weight: 235.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 235.088 Da
• Monoisotopic Mass: 235.088 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 173.000
• 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