2-Naphthonitrile - ≥97% , CAS No.613-46-7

CAS: 613-46-7 Cat. No.: N113458 Formula: C₁₁H₇N Molecular Weight: 153.18 Beilstein Registry Number: 9(3)3186 EC Number: 210-344-5

GRADE & PURITY ≥97%

Synonyms

I(2)-Naphthonitril|b-naphthonitrile|NAPHTHALENE-2-CARBONITRILE|2-NAPHTHALENECARBONITRILE|beta-Naphthonitrile|2-Naphthylcyanide|2-Cyanonaphthalene|2-Naphthalenenitrile|beta-Cyanonaphthalene|2-Cyanonaphthylene|2-Naphthonitrile|.beta.-Cyanonaphthalene

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

I(2)-Naphthonitril | b-naphthonitrile | NAPHTHALENE-2-CARBONITRILE | 2-NAPHTHALENECARBONITRILE | beta-Naphthonitrile | 2-Naphthylcyanide | 2-Cyanonaphthalene | 2-Naphthalenenitrile | beta-Cyanonaphthalene | 2-Cyanonaphthylene | 2-Naphthonitrile | .beta.-Cyanonaphthalene

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488181491

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181491

Canonical Smiles

C1=CC=C2C=C(C=CC2=C1)C#N

IUPAC Name

naphthalene-2-carbonitrile

InChIKey

AZKDTTQQTKDXLH-UHFFFAOYSA-N

INCHI

1S/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H

Isomeric SMILES

C1=CC=C2C=C(C=CC2=C1)C#N

WGK Germany

3

RTECS

QL5976350

UN Number

3439

Molecular Weight

153.18

Beilstein

9(3)3186

Reaxy-Rn

1363868

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1363868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol,Benzene
• x_boil_point_char: 156°C
• x_melt_point_char: 67°C
• Molecular Weight: 153.180 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 153.058 Da
• Monoisotopic Mass: 153.058 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 12
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% 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 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 613-46-7, the molecular formula is C11H7N, and the molecular weight is 153.18 g/mol. InChIKey AZKDTTQQTKDXLH-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.