p-Tolunitrile - ≥98%(GC) , CAS No.104-85-8

CAS: 104-85-8 Cat. No.: P160229 分子式: C₈H₇N 分子量: 117.15 Beilstein Registry Number: 507386 EC番号: 203-244-8 PubChem CID: 7724

GRADE & PURITY ≥98%(GC)

Synonyms

4-Toluenkarbonitril | AI3-14826 | p-Tolunitrile, purum, >=98.0% (GC) | NSC 70985 | p-Tolunitrile, 98% | T0307 | EN300-17589 | Nitril kyseliny p-toluylove [Czech] | BDBM50037786 | CCRIS 4737 | H20555V8NO | SCHEMBL10729751 | p-Toluenenitrile | p-Toluonitril

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

同義語

4-Toluenkarbonitril | AI3-14826 | p-Tolunitrile, purum, >=98.0% (GC) | NSC 70985 | p-Tolunitrile, 98% | T0307 | EN300-17589 | Nitril kyseliny p-toluylove [Czech] | BDBM50037786 | CCRIS 4737 | H20555V8NO | SCHEMBL10729751 | p-Toluenenitrile | p-Toluonitril

仕様と純度

≥98%(GC)

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice,FedEx DG Service

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(GC)

名前と識別子

パブケム・シド

504751438

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751438

カノニカル・スマイル

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

IUPAC Name

4-methylbenzonitrile

InChIKey

VCZNNAKNUVJVGX-UHFFFAOYSA-N

INCHI

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

異性体SMILES

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

WGKドイツ

2

RTECS

XV0700000

PubChem CID

7724

UN番号

3273

包装グループ

I

分子量

117.15

Beilstein

507386

Reaxy-Rn

507386

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water; Very soluble in Ether,Alcohol
• 感度: air sensitive&heat sensitive
• 引火点（°F）: 185°F
• 引火点（°C）: 85℃
• 沸点（°C）: 217℃
• 融点（°C）: 26-29℃
• 分子量: 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: 123.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 104-85-8, the molecular formula is C8H7N, and the molecular weight is 117.15 g/mol. InChIKey VCZNNAKNUVJVGX-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.