Acetonitrile(ACN) - AR, ≥99%(GC) , CAS No.75-05-8

CAS: 75-05-8 Cat. No.: A104443 Formula: C₂H₃N Molecular Weight: 41.05 Beilstein Registry Number: 741857 EC Number: 200-835-2

GRADE & PURITY AR, ≥99%(GC)

Synonyms

ACN | Acetonitril (GERMAN, DUTCH) | ACETONITRILE | ace-tonitrile | aceto-nitrile | acetonitrile- | DTXCID909 | acetonitnle | bmse000826 | methylcyanide | methylnitrile | NSC7593 | NSC-7593 | ACETONITRILE [MI] | EC 200-835-2 | ACETONITRILE (II) | ACETONITR

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

ACN | Acetonitril (GERMAN, DUTCH) | ACETONITRILE | ace-tonitrile | aceto-nitrile | acetonitrile- | DTXCID909 | acetonitnle | bmse000826 | methylcyanide | methylnitrile | NSC7593 | NSC-7593 | ACETONITRILE [MI] | EC 200-835-2 | ACETONITRILE (II) | ACETONITR

Specifications & Purity

AR, ≥99%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

AR

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

508811850

Canonical Smiles

CC#N

IUPAC Name

acetonitrile

InChIKey

WEVYAHXRMPXWCK-UHFFFAOYSA-N

INCHI

1S/C2H3N/c1-2-3/h1H3

Isomeric SMILES

CC#N

WGK Germany

2

UN Number

1648

Packing Group

II

Molecular Weight

41.05

Beilstein

741857

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: aliphatic nitrile

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.343-1.345
• Flash Point(°C): 2 °C
• Boil Point(°C): 81-82°C
• Melt Point(°C): -46°C
• Molecular Weight: 41.050 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 41.0265 Da
• Monoisotopic Mass: 41.0265 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 3
• Formal Charge: 0
• Complexity: 29.300
• 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