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

CAS: 620-22-4 Cat. No.: T100294 Molecular Weight: 117.15 Beilstein Registry Number: 507391 EC Number: 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

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

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181546
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181546
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC(=CC=C1)C#N
• WGK Germany: 3
• RTECS: XV0525000
• PubChem CID: 12104
• Molecular Weight: 117.15
• Beilstein: 507391
• Reaxy-Rn: 507391

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.5246-1.5266
• Flash Point(°F): 186.8 °F
• Flash Point(°C): 86℃
• Boil Point(°C): 99-101℃/20 mmHg
• Melt Point(°C): -23°C
• Molecular Weight: 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

References

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]