m-Tolunitrilo - ≥99% , CAS No.620-22-4

CAS: 620-22-4 Cat. No.: T100294 Peso molecular: 117.15 Beilstein Registry Number: 507391 Número EC: 210-631-5 PubChem CID: 12104

GRADE & PURITY ≥99%

Synonyms

1-Methyl-3-cyanobenzene | TOLUNITRILE, M- | SCHEMBL12865 | W-105055 | 3-Tolunitrile | 3-Toluenkarbonitril | m-Toluenenitrile | m-Cyanotoluene | m-Tolunitrile | 3-METHYLBENZONITRILE | 3-methyl-benzonitrile | CCRIS 4736 | META TOLUNITRILE | NCGC00258407-01

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

1-Methyl-3-cyanobenzene | TOLUNITRILE, M- | SCHEMBL12865 | W-105055 | 3-Tolunitrile | 3-Toluenkarbonitril | m-Toluenenitrile | m-Cyanotoluene | m-Tolunitrile | 3-METHYLBENZONITRILE | 3-methyl-benzonitrile | CCRIS 4736 | META TOLUNITRILE | NCGC00258407-01

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488181546
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181546
• Sonrisas canónicas: CC1=CC(=CC=C1)C#N
• IUPAC Name: 3-methylbenzonitrile
• InChIKey: BOHCMQZJWOGWTA-UHFFFAOYSA-N
• INCHI: 1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
• Isómeros SMILES: CC1=CC(=CC=C1)C#N
• WGK Alemania: 3
• RTECS: XV0525000
• PubChem CID: 12104
• Peso molecular: 117.15
• Beilstein: 507391
• Reaxy-Rn: 507391

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Toluenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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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

• Índice de refracción: 1.5246-1.5266
• Punto de inflamación (°F): 186.8 °F
• Punto de inflamación (°C): 86℃
• Punto de ebullición (°C): 99-101℃/20 mmHg
• Punto de fusión (°C): -23°C
• Peso molecular: 117.150 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 117.058 Da
• Monoisotopic Mass: 117.058 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 131.000
• 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. Xiaolin Pei, Lirong Yang, Gang Xu, Qiuyan Wang, Jianping Wu.  (2013)  Discovery of a new Fe-type nitrile hydratase efficiently hydrating aliphatic and aromatic nitriles by genome mining.  JOURNAL OF MOLECULAR CATALYSIS B-ENZYMATIC,      [PMID:] [10.1016/j.molcatb.2013.10.015]

2. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun.  (2025)  Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines.  ACS Catalysis,      [PMID:] [10.1021/acscatal.5c00668]