4-Hexyloxyphthalonitrile - ≥95% , CAS No.104949-82-8

CAS: 104949-82-8 Cat. No.: H156976 Formula: C₁₄H₁₆N₂O Peso molecolare: 228.3 Numero EC: 679-940-4

GRADE & PURITY ≥95%

Synonyms

BMXSATBWGFIAPA-UHFFFAOYSA-N | H0691 | 4-Hexyloxyphthalonitrile | 4-hexoxyphthalonitrile | T71557 | FT-0642578 | SCHEMBL11423954 | 4-N-Hexyloxyphthalonitrile | DTXSID60337061 | 4-hexoxybenzene-1,2-dicarbonitrile | InChI=1/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

BMXSATBWGFIAPA-UHFFFAOYSA-N | H0691 | 4-Hexyloxyphthalonitrile | 4-hexoxyphthalonitrile | T71557 | FT-0642578 | SCHEMBL11423954 | 4-N-Hexyloxyphthalonitrile | DTXSID60337061 | 4-hexoxybenzene-1,2-dicarbonitrile | InChI=1/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-1

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488190187

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190187

Sorrisi canonici

CCCCCCOC1=CC(=C(C=C1)C#N)C#N

IUPAC Name

4-hexoxybenzene-1,2-dicarbonitrile

InChIKey

BMXSATBWGFIAPA-UHFFFAOYSA-N

INCHI

1S/C14H16N2O/c1-2-3-4-5-8-17-14-7-6-12(10-15)13(9-14)11-16/h6-7,9H,2-5,8H2,1H3

Isomeri SMILES

CCCCCCOC1=CC(=C(C=C1)C#N)C#N

Peso molecolare

228.3

Reaxy-Rn

33260786

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33260786&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Benzonitrile - Alkyl aryl ether - Monocyclic benzene moiety - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Punto di infiammabilità (°C): 160 °C
• Peso molecolare: 228.290 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 228.126 Da
• Monoisotopic Mass: 228.126 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% 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 104949-82-8, the molecular formula is C14H16N2O, and the molecular weight is 228.3 g/mol. InChIKey BMXSATBWGFIAPA-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.