2-Methylbenzenethiol - ≥97% , CAS No.137-06-4

CAS: 137-06-4 Cat. No.: M101295 Formule: C₇H₈S Poids moléculaire: 124.2 Beilstein Registry Number: 6(4)2014 Numéro CE: 205-276-8

GRADE & PURITY ≥97%

Synonyms

Q27264832 | Tolylmercaptan, o- | Thiocresol | Toluene, 2-mercapto- | 2-THIOCRESOL | HSDB 2022 | O-Toluenethiol, 8CI | FEMA No. 3240 | FT-0613440 | O-THIOCRESOL [MI] | o-Toluenethiol, >=97%, FG | 2-METHYLTHIOPHENOL [FHFI] | o-Toluenethiol | USAF EK-2676 |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonymes

Q27264832 | Tolylmercaptan, o- | Thiocresol | Toluene, 2-mercapto- | 2-THIOCRESOL | HSDB 2022 | O-Toluenethiol, 8CI | FEMA No. 3240 | FT-0613440 | O-THIOCRESOL [MI] | o-Toluenethiol, >=97%, FG | 2-METHYLTHIOPHENOL [FHFI] | o-Toluenethiol | USAF EK-2676 |

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

FedEx DG Service

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508808457

Sourires canoniques

CC1=CC=CC=C1S

IUPAC Name

2-methylbenzenethiol

InChIKey

LXUNZSDDXMPKLP-UHFFFAOYSA-N

INCHI

1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

Isomères SMILES

CC1=CC=CC=C1S

WGK Allemagne

3

RTECS

XT8750000

Poids moléculaire

124.2

Beilstein

6(4)2014

Reaxy-Rn

774068

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774068&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Solubilité: Soluble in ether and ethanol. Insoluble in water
• Sensibilité: Air sensitive.
• Indice de réfraction: 1.578
• Point d'éclair (°F): 147.2 °F
• Point d'éclair (°C): 63℃
• Point d'ébullition (°C): 194.3°C
• Point de fusion (°C): 15°C
• Poids moléculaire: 124.210 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• 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: 70.800
• 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