2-(4-Morpholinyl)ethyl isothiocyanate - ≥95% , CAS No.63224-35-1

CAS: 63224-35-1 Cat. No.: B301346 Molecular Weight: 172.25 EC Number: 627-557-8

GRADE & PURITY ≥95%

Synonyms

2-(4-Morpholino)ethyl isothiocyanate, 96% | STK801421 | 2-Morpholinoethyl isothiocyanate | SCHEMBL838431 | 4-(2-Isothiocyanatoethyl)morpholine # | A834284 | 4-(2-Isothiocyanatoethyl)morpholine | 4-(2-isothiocyanato-ethyl)-morpholine | 2-(4-morpholinyl)eth

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-(4-Morpholino)ethyl isothiocyanate, 96% | STK801421 | 2-Morpholinoethyl isothiocyanate | SCHEMBL838431 | 4-(2-Isothiocyanatoethyl)morpholine # | A834284 | 4-(2-Isothiocyanatoethyl)morpholine | 4-(2-isothiocyanato-ethyl)-morpholine | 2-(4-morpholinyl)eth

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1CCN=C=S
• IUPAC Name: 4-(2-isothiocyanatoethyl)morpholine
• InChIKey: SDNSCXCXVQHBGH-UHFFFAOYSA-N
• INCHI: 1S/C7H12N2OS/c11-7-8-1-2-9-3-5-10-6-4-9/h1-6H2
• Isomeric SMILES: C1COCCN1CCN=C=S
• Molecular Weight: 172.25
• Reaxy-Rn: 1210530
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210530&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Trialkylamines Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Isothiocyanate - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Dialkyl ether - Ether - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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: Hydrolyzes in water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.5380
• Flash Point(°C): >110°C
• Boil Point(°C): 163°/10mm
• Molecular Weight: 172.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 172.067 Da
• Monoisotopic Mass: 172.067 Da
• Topological Polar Surface Area: 56.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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