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

CAS: 620-22-4 Cat. No.: T100294 Formule: C₈H₇N Poids moléculaire: 117.15 Beilstein Registry Number: 507391 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥99%

Noms et identifiants

Pubchem Sid

488181546

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181546

Sourires canoniques

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

Isomères SMILES

CC1=CC(=CC=C1)C#N

WGK Allemagne

3

RTECS

XV0525000

PubChem CID

12104

Poids moléculaire

117.15

Beilstein

507391

Reaxy-Rn

507391

Taxonomic Classification

Taxonomy Tree

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

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

Cibles associées (non humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: 1.5246-1.5266
• Point d'éclair (°F): 186.8 °F
• Point d'éclair (°C): 86℃
• Point d'ébullition (°C): 99-101℃/20 mmHg
• Point de fusion (°C): -23°C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 620-22-4, the molecular formula is C8H7N, and the molecular weight is 117.15 g/mol. InChIKey BOHCMQZJWOGWTA-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.