2,4,6-Trimethylphenyl isothiocyanate - ≥96% , CAS No.6095-82-5

CAS: 6095-82-5 Cat. No.: T140572 Molecular Weight: 177.27 Beilstein Registry Number: 2690815 EC Number: 665-976-8 PubChem CID: 138659

GRADE & PURITY ≥96%

Synonyms

T3324 | FT-0609907 | mesityl isothiocyanate | Isothiocyanic Acid Mesityl Ester | MFCD00022055 | AKOS003353806 | 2-Isothiocyanato-1,3,5-trimethylbenzene | 2-isothiocyanato-1,3,5-trimethyl-benzene | 2-Isothiocyanato-1,3,5-trimethylbenzene # | 2,4,6-Trimethy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

T3324 | FT-0609907 | mesityl isothiocyanate | Isothiocyanic Acid Mesityl Ester | MFCD00022055 | AKOS003353806 | 2-Isothiocyanato-1, 3, 5-trimethylbenzene | 2-isothiocyanato-1, 3, 5-trimethyl-benzene | 2-Isothiocyanato-1, 3, 5-trimethylbenzene # | 2, 4, 6-Trimethy

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504757169
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757169
• Canonical Smiles: CC1=CC(=C(C(=C1)C)N=C=S)C
• IUPAC Name: 2-isothiocyanato-1,3,5-trimethylbenzene
• InChIKey: KKYMYPLVBCVDPL-UHFFFAOYSA-N
• INCHI: 1S/C10H11NS/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)N=C=S)C
• PubChem CID: 138659
• Molecular Weight: 177.27
• Beilstein: 2690815
• Reaxy-Rn: 2690815

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

• Solubility: Soluble in Toluene
• Sensitivity: Moisture Sensitive
• Boil Point(°C): 144-145℃/10mmHg
• Melt Point(°C): 60-63℃
• 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: 184.000
• 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