Benzyl mercaptan - ≥98% , CAS No.100-53-8

CAS: 100-53-8 Cat. No.: B109256 Formula: HSCH₂C₆H₅ Molecular Weight: 124.2 Beilstein Registry Number: 605864 EC Number: 202-862-5

GRADE & PURITY ≥98%

Synonyms

Benzyl mercaptan, purum, >=99.0% (GC) | benzyl-MERCAPTAN | Benzenemethanethiol | MFCD00004867 | Thiobenzyl alcohol | NCGC00257683-01 | FEMA 2147 | .alpha.-Toluolthiol | NCGC00248534-01 | .alpha.-Mercaptotoluene | NSC229567 | NSC-229567 | alpha -toluenethi

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

Benzyl mercaptan, purum, >=99.0% (GC) | benzyl-MERCAPTAN | Benzenemethanethiol | MFCD00004867 | Thiobenzyl alcohol | NCGC00257683-01 | FEMA 2147 | .alpha.-Toluolthiol | NCGC00248534-01 | .alpha.-Mercaptotoluene | NSC229567 | NSC-229567 | alpha -toluenethi

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

504751373

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751373

Canonical Smiles

C1=CC=C(C=C1)CS

IUPAC Name

phenylmethanethiol

InChIKey

UENWRTRMUIOCKN-UHFFFAOYSA-N

INCHI

1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Isomeric SMILES

C1=CC=C(C=C1)CS

WGK Germany

3

RTECS

XT8650000

UN Number

2810

Packing Group

II

Molecular Weight

124.2

Beilstein

605864

Reaxy-Rn

605864

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605864&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix in water.
• Sensitivity: Air sensitive.
• Refractive Index: 1.5751
• Flash Point(°F): 158°F
• Flash Point(°C): 70℃
• Boil Point(°C): 194-195°C
• Melt Point(°C): -29°C
• Molecular Weight: 124.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 124.035 Da
• Monoisotopic Mass: 124.035 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 55.400
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 100-53-8, the molecular formula is C7H8S, and the molecular weight is 124.2 g/mol. InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.