Cyanomethyl methyl(phenyl)carbamodithioate - ≥97% , CAS No.76926-16-4

CAS: 76926-16-4 Cat. No.: C396703 Molecular Weight: 222.33 EC Number: 687-396-4

GRADE & PURITY ≥97%

Synonyms

EN300-768690 | AKOS015891279 | AS-65420 | T71323 | SC10804 | C3534 | DTXSID601337818 | 2-CYANOMETHYL N-METHYL-N-PHENYLDITHIOCARBAMATE | 2-Cyanomethyl-N-methyl-N-phenyldithiocarbamate | FT-0689907 | Z1269194586 | 2-([METHYL(PHENYL)CARBAMOTHIOYL]SULFANYL)AC

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

EN300-768690 | AKOS015891279 | AS-65420 | T71323 | SC10804 | C3534 | DTXSID601337818 | 2-CYANOMETHYL N-METHYL-N-PHENYLDITHIOCARBAMATE | 2-Cyanomethyl-N-methyl-N-phenyldithiocarbamate | FT-0689907 | Z1269194586 | 2-([METHYL(PHENYL)CARBAMOTHIOYL]SULFANYL)AC

Specifications & Purity

≥97%

Legal Information

Sold for research purposes only. Not for use in humans or animals. Patents: WO98/01478, WO99/311444. RAFT Agent Kit component.

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766534
• Canonical Smiles: CN(C1=CC=CC=C1)C(=S)SCC#N
• IUPAC Name: cyanomethyl N-methyl-N-phenylcarbamodithioate
• InChIKey: FYACMHCOSCVNHO-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2S2/c1-12(10(13)14-8-7-11)9-5-3-2-4-6-9/h2-6H,8H2,1H3
• Isomeric SMILES: CN(C1=CC=CC=C1)C(=S)SCC#N
• WGK Germany: 3
• Molecular Weight: 222.33
• Reaxy-Rn: 30638704
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30638704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Sulfenyl compounds Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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
• Melt Point(°C): 88-92 °C
• Molecular Weight: 222.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 222.029 Da
• Monoisotopic Mass: 222.029 Da
• Topological Polar Surface Area: 84.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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