2,4,5-Trimethylphenyl isothiocyanate - ≥99% , CAS No.19241-18-0

CAS: 19241-18-0 Cat. No.: T1063219 Molecular Weight: 177.27 EC Number: 671-372-5 PubChem CID: 140501

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C)N=C=S)C
• IUPAC Name: 1-isothiocyanato-2,4,5-trimethylbenzene
• InChIKey: STZONCTUVBZNCF-UHFFFAOYSA-N
• INCHI: 1S/C10H11NS/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C=C1C)N=C=S)C
• PubChem CID: 140501
• Molecular Weight: 177.27

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: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - 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 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

• Boil Point(°C): 150°/0.1mm
• Melt Point(°C): 22-24°
• Molecular Weight: 177.270 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.061 Da
• Monoisotopic Mass: 177.061 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• 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