o-Tolunitrile - ≥98% , CAS No.529-19-1

CAS: 529-19-1 Cat. No.: T103037 Formula: C₈H₇N Peso molecolare: 117.15 Beilstein Registry Number: 1857417 Numero EC: 208-451-7 PubChem CID: 10721

GRADE & PURITY ≥98%

Synonyms

DTXSID6022050 | InChI=1/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H | 2-Toluenkarbonitril [Czech] | TOLUNITRILE, O- | 2-Toluenkarbonitril | A829308 | orthotolunitrile | ortho-Tolunitrile | HMS3039P17 | Tolunitrile | o-Toluonitrile | T0306 | 1138681-69-2 | NSC6654

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinonimi

DTXSID6022050 | InChI=1/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H | 2-Toluenkarbonitril [Czech] | TOLUNITRILE, O- | 2-Toluenkarbonitril | A829308 | orthotolunitrile | ortho-Tolunitrile | HMS3039P17 | Tolunitrile | o-Toluonitrile | T0306 | 1138681-69-2 | NSC6654

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504751993

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751993

Sorrisi canonici

CC1=CC=CC=C1C#N

IUPAC Name

2-methylbenzonitrile

InChIKey

NWPNXBQSRGKSJB-UHFFFAOYSA-N

INCHI

1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

Isomeri SMILES

CC1=CC=CC=C1C#N

WGK Germania

2

RTECS

XV0600000

PubChem CID

10721

Peso molecolare

117.15

Beilstein

1857417

Reaxy-Rn

1857417

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
• Descrizione: 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

Obiettivi associati (umani)

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

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

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water; Miscible with Ether,Alcohol
• Indice di rifrazione: 1.5269-1.5289
• Punto di infiammabilità (°F): 179.6 °F
• Punto di infiammabilità (°C): 85℃
• Punto di ebollizione (°C): 205°C
• Punto di fusione (°C): -13°C
• Peso molecolare: 117.150 g/mol
• XLogP3: 2.200
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% 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 529-19-1, the molecular formula is C8H7N, and the molecular weight is 117.15 g/mol. InChIKey NWPNXBQSRGKSJB-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.