4-Pentyloxyphthalonitrile - ≥98% , CAS No.106943-83-3

CAS: 106943-83-3 Cat. No.: P160096 Molecular Weight: 214.27 EC Number: 679-836-9 PubChem CID: 537786

GRADE & PURITY ≥98%

Synonyms

4-pentoxybenzene-1,2-dicarbonitrile | 4-(pentyloxy)benzene-1,2-dicarbonitrile | A911263 | 4-N-Pentyloxyphthalonitrile | 1,2-Dicyano-4-pentyloxybenzene | AS-59123 | SCHEMBL12190723 | 4-(Pentyloxy)phthalonitrile | 4-Amyloxyphthalonitrile | FT-0760305 | 4-pe

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-pentoxybenzene-1, 2-dicarbonitrile | 4-(pentyloxy)benzene-1, 2-dicarbonitrile | A911263 | 4-N-Pentyloxyphthalonitrile | 1, 2-Dicyano-4-pentyloxybenzene | AS-59123 | SCHEMBL12190723 | 4-(Pentyloxy)phthalonitrile | 4-Amyloxyphthalonitrile | FT-0760305 | 4-pe

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190185
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190185
• Canonical Smiles: CCCCCOC1=CC(=C(C=C1)C#N)C#N
• IUPAC Name: 4-pentoxybenzene-1,2-dicarbonitrile
• InChIKey: LEYRHJFOAFEIDH-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O/c1-2-3-4-7-16-13-6-5-11(9-14)12(8-13)10-15/h5-6,8H,2-4,7H2,1H3
• Isomeric SMILES: CCCCCOC1=CC(=C(C=C1)C#N)C#N
• PubChem CID: 537786
• Molecular Weight: 214.27
• Reaxy-Rn: 8261420

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: light sensitive
• Melt Point(°C): 35 °C
• Molecular Weight: 214.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 214.111 Da
• Monoisotopic Mass: 214.111 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 296.000
• 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