3-Hexenedinitrile - ≥97% , CAS No.1119-85-3

CAS: 1119-85-3 Cat. No.: H157041 Formula: C₆H₆N₂ Peso molecolare: 106.13 Beilstein Registry Number: 1720230 Numero EC: 214-287-7

GRADE & PURITY ≥97%

Synonyms

Betaxololum (INN-Latin) | .beta.-Hydromucononitrile | 3-Hexenedinitrile, (E)- | BICALUTAMIDE [MART.] | MFCD00001964 | BSVZXPLUMFUWHW-OWOJBTEDSA-N | FMI3J48MFI | NSC 11 | InChI=1/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2/b2-1 | trans-3-Hexenedinitrile | 3-HEXENE

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

Betaxololum (INN-Latin) | .beta.-Hydromucononitrile | 3-Hexenedinitrile, (E)- | BICALUTAMIDE [MART.] | MFCD00001964 | BSVZXPLUMFUWHW-OWOJBTEDSA-N | FMI3J48MFI | NSC 11 | InChI=1/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2/b2-1 | trans-3-Hexenedinitrile | 3-HEXENE

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504763614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763614
• Sorrisi canonici: C(C=CCC#N)C#N
• IUPAC Name: (E)-hex-3-enedinitrile
• InChIKey: BSVZXPLUMFUWHW-OWOJBTEDSA-N
• INCHI: 1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2/b2-1+
• Isomeri SMILES: C(/C=C/CC#N)C#N
• WGK Germania: 3
• RTECS: MP6750000
• Peso molecolare: 106.13
• Beilstein: 1720230
• Reaxy-Rn: 1740276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740276&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: 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
• Descrizione: 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: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in methanol
• Punto di ebollizione (°C): 120 °C/0.7 mmHg
• Punto di fusione (°C): 75-77℃
• Peso molecolare: 106.130 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 106.053 Da
• Monoisotopic Mass: 106.053 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 141.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Domande frequenti

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 1119-85-3, the molecular formula is C6H6N2, and the molecular weight is 106.13 g/mol. InChIKey BSVZXPLUMFUWHW-OWOJBTEDSA-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.