3-Nitrobenzonitrile - ≥99%(GC) , CAS No.619-24-9

CAS: 619-24-9 Cat. No.: N158946 分子式: C₇H₄N₂O₂ 分子量: 148.12 Beilstein Registry Number: 637674 EC番号: 210-587-7

グレード＆純度 ≥99%(GC)

Synonyms

NSC5382 | NSC-5382 | AI3-16310 | SY008007 | InChI=1/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4 | Q63399425 | m-Nitrocyanobenzene | 3-Nitrobenzonitrile | 3-Nitro-benzonitrile | Benzonitrile, m-nitro- | UPCMLD0ENAT5345030:001 | Benzonitrile, 3-nitro-, radical

Storage

Room temperature

Shipped In

Normal

概要

3-Nitrobenzonitrile was employed as matrix for matrix assisted ionization vacuum method for mass spectrometery.

仕様

同義語

NSC5382 | NSC-5382 | AI3-16310 | SY008007 | InChI=1/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4 | Q63399425 | m-Nitrocyanobenzene | 3-Nitrobenzonitrile | 3-Nitro-benzonitrile | Benzonitrile, m-nitro- | UPCMLD0ENAT5345030:001 | Benzonitrile, 3-nitro-, radical

仕様と純度

≥99%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥99%(GC)

名前と識別子

パブケム・シド

488181534

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181534

カノニカル・スマイル

C1=CC(=CC(=C1)[N+](=O)[O-])C#N

IUPAC Name

3-nitrobenzonitrile

InChIKey

RUSAWEHOGCWOPG-UHFFFAOYSA-N

INCHI

1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H

異性体SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C#N

WGKドイツ

3

RTECS

DI4900000

分子量

148.12

Beilstein

637674

Reaxy-Rn

637674

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=637674&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzonitrile - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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）

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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: Very soluble in Ether
• 沸点（°C）: 165°C/16mmHg(lit.)
• 融点（°C）: 114-117°C(lit.)
• 分子量: 148.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 148.027 Da
• Monoisotopic Mass: 148.027 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 200.000
• 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 ≥99% purity, determined by gas chromatography (GC). 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 ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 619-24-9, the molecular formula is C7H4N2O2, and the molecular weight is 148.12 g/mol. InChIKey RUSAWEHOGCWOPG-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.