1,4-Benzenedimethanethiol - ≥98% , CAS No.105-09-9

CAS: 105-09-9 Cat. No.: B101791 Molecular Weight: 170.30 Beilstein Registry Number: 6919 EC Number: 203-269-4

GRADE & PURITY ≥98%

Synonyms

1,4-Benzenedimethanethiol, 98% | alpha,alpha'-p-Xylenedithiol | 1,4-Benzenebis(methanethiol) | MFCD00004872 | AC-16428 | 1,4-Benzene dimethanethiol | 10.14272/IYPNRTQAOXLCQW-UHFFFAOYSA-N.1 | EINECS 203-269-4 | NCIOpen2_000587 | T70041 | 1,4-Benzenedimetha

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

1,4-Benzenedimethanethiol forms self-assembled monolayers on gold in n-hexane solution.

Specifications

Synonyms

1, 4-Benzenedimethanethiol, 98% | alpha, alpha'-p-Xylenedithiol | 1, 4-Benzenebis(methanethiol) | MFCD00004872 | AC-16428 | 1, 4-Benzene dimethanethiol | 10.14272/IYPNRTQAOXLCQW-UHFFFAOYSA-N.1 | EINECS 203-269-4 | NCIOpen2_000587 | T70041 | 1, 4-Benzenedimetha

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183712
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183712
• Canonical Smiles: C1=CC(=CC=C1CS)CS
• IUPAC Name: [4-(sulfanylmethyl)phenyl]methanethiol
• InChIKey: IYPNRTQAOXLCQW-UHFFFAOYSA-N
• INCHI: 1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
• Isomeric SMILES: C1=CC(=CC=C1CS)CS
• WGK Germany: 3
• Molecular Weight: 170.30
• Beilstein: 6919
• Reaxy-Rn: 1364036
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1364036&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: Alkylthiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alkylthiol - Hydrocarbon derivative - Organosulfur 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: Air sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 156°C/12mmHg
• Melt Point(°C): 45-46°C
• Molecular Weight: 170.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.022 Da
• Monoisotopic Mass: 170.022 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 73.300
• 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

References

1. Yixian Zhang, Haolan Zhang, Zhengwei Mao, Changyou Gao.  (2019)  ROS-Responsive Nanoparticles for Suppressing the Cytotoxicity and Immunogenicity Caused by PM2.5 Particulates.  BIOMACROMOLECULES,      [PMID:30889348] [10.1021/acs.biomac.9b00174]