1-Methyl-4-(thiocyanatomethyl)benzene - ≥95% , CAS No.18991-39-4

CAS: 18991-39-4 Cat. No.: M696220 Molecular Weight: 163.24 EC Number: 673-719-6 PubChem CID: 186039

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CSC#N
• IUPAC Name: (4-methylphenyl)methyl thiocyanate
• InChIKey: DFKZGPBKYUQGAY-UHFFFAOYSA-N
• INCHI: 1S/C9H9NS/c1-8-2-4-9(5-3-8)6-11-7-10/h2-5H,6H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CSC#N
• PubChem CID: 186039
• Molecular Weight: 163.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl thiocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl thiocyanates
• Alternative Parents: Toluenes Thiocyanates Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl thiocyanate - Toluene - Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl 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: 163.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.046 Da
• Monoisotopic Mass: 163.046 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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