α,α,α-Trichlorotoluene - ≥99% , CAS No.98-07-7

CAS: 98-07-7 Cat. No.: T111457 Fórmula: C₆H₅CCl₃ Peso molecular: 195.47 Beilstein Registry Number: 508152 Número EC: 202-634-5 PubChem CID: 7367

GRADE & PURITY ≥99%

Synonyms

4-05-00-00820 (Beilstein Handbook Reference) | alpha,alpha,alpha-Trichlorotoluene, analytical standard | Chlorure de benzenyle [French] | EC 202-634-5 | A845800 | Benzylidyne chloride | EINECS 250-252-2 | NSC14663 | NSC-14663 | Toluene, alpha,alpha,alpha,

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Sinónimos

4-05-00-00820 (Beilstein Handbook Reference) | alpha,alpha,alpha-Trichlorotoluene, analytical standard | Chlorure de benzenyle [French] | EC 202-634-5 | A845800 | Benzylidyne chloride | EINECS 250-252-2 | NSC14663 | NSC-14663 | Toluene, alpha,alpha,alpha,

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

FedEx DG Service

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 508811261
• Sonrisas canónicas: C1=CC=C(C=C1)C(Cl)(Cl)Cl
• IUPAC Name: trichloromethylbenzene
• InChIKey: XEMRAKSQROQPBR-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
• Isómeros SMILES: C1=CC=C(C=C1)C(Cl)(Cl)Cl
• WGK Alemania: 3
• RTECS: XT9275000
• PubChem CID: 7367
• Número ONU: 2226
• Grupo de embalaje: II
• Peso molecular: 195.47
• Beilstein: 508152

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound
• Descripción: 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: benzenes

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

Objetivos asociados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in water: Decomposes in contact with water,Insoluble; Soluble in Alcohol,Ether
• Sensibilidad: Light & air Sensitive,Hygroscopic
• Índice de refracción: 1.558
• Punto de inflamación (°F): 228.2 °F
• Punto de inflamación (°C): 97℃
• Punto de ebullición (°C): 219-223°C
• Punto de fusión (°C): -7.5°C
• Peso molecular: 195.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 193.946 Da
• Monoisotopic Mass: 193.946 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.900
• 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

Referencias

1. Xing Qianqian, Zhao Jiancheng, Zhu Yulei, Hou Xianglin, Wang Yingxiong.  (2022)  Triphosgene: an efficient chlorination reagent for synthesis of 5-chloro-2-pentanone from 3-acetyl-1-propanol.  RESEARCH ON CHEMICAL INTERMEDIATES,  49  (1): (241-252).  [PMID:] [10.1007/s11164-022-04886-4]

2. Xuemin Sun, Xiao Liu, Qiang Chen, Pingxia Guo, Yanyan Bai, Kun Zou, Ming Yi, Shuyan Yang, Meirong Cai, Feng Zhou, Weimin Liu.  (2024)  Amino acid-based ionic liquids as water-ethylene glycol additives towards superior lubricity and corrosion resistance.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.124706]