Toluene-3,4-dithiol - ≥97% , CAS No.496-74-2

CAS: 496-74-2 Cat. No.: T113451 Molecular Weight: 156.27 Beilstein Registry Number: 1635270 EC Number: 207-828-3

GRADE & PURITY ≥97%

Synonyms

AS-57163 | acs.jmedchem.1c00409_ST.258 | MFCD00004844 | 3,4-toluenedithiol | EINECS 207-828-3 | SCHEMBL331198 | BDBM512664 | 3,4-Dimercaptotoluene | TOLUENE-3,4-DITHIOL [MI] | UNII-U89B11P7SC | NSC5391 | NSC-5391 | FT-0709480 | NSC 5391 | USAF B-59 | Tolu

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads,FedEx DG Service

Overview

Usually used as a reagent for the spectrophotometric determination of Mo, Sn, W, and also Ag and Re.

Specifications

Synonyms

AS-57163 | acs.jmedchem.1c00409_ST.258 | MFCD00004844 | 3, 4-toluenedithiol | EINECS 207-828-3 | SCHEMBL331198 | BDBM512664 | 3, 4-Dimercaptotoluene | TOLUENE-3, 4-DITHIOL [MI] | UNII-U89B11P7SC | NSC5391 | NSC-5391 | FT-0709480 | NSC 5391 | USAF B-59 | Tolu

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads, FedEx DG Service

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)S)S
• IUPAC Name: 4-methylbenzene-1,2-dithiol
• InChIKey: NIAAGQAEVGMHPM-UHFFFAOYSA-N
• INCHI: 1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)S)S
• WGK Germany: 3
• RTECS: XT2275000
• UN Number: 2810
• Molecular Weight: 156.27
• Beilstein: 1635270
• Reaxy-Rn: 1635270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Toluenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Toluene - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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 Benzene,Chloroform
• Sensitivity: Air sensitive.
• Freezing Point(°C): 30 °C
• Flash Point(°F): 235.4℉
• Flash Point(°C): 113°C
• Boil Point(°C): 185°C
• Melt Point(°C): 27°C
• Molecular Weight: 156.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.007 Da
• Monoisotopic Mass: 156.007 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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