3,6-Dibutoxy-1,2-benzenedicarbonitrile - ≥97% , CAS No.75942-37-9

CAS: 75942-37-9 Cat. No.: D334835 Molecular Weight: 272.34 EC Number: 623-024-9

GRADE & PURITY ≥97%

Synonyms

AKOS005391301 | AS-54456 | 3,6-Dibutoxybenzene-1,2-dinitrile | 3,6-Dibutoxy-1,2-benzenedicarbonitrile | 3,6-Dibutoxyphthalonitrile | 3,6-Dibutoxy-phthalonitrile | SCHEMBL7050071 | A902609 | AMY31029 | 3,6-dibuty-loxyphthalonitrile | BCP30472 | S10188 | 3,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005391301 | AS-54456 | 3, 6-Dibutoxybenzene-1, 2-dinitrile | 3, 6-Dibutoxy-1, 2-benzenedicarbonitrile | 3, 6-Dibutoxyphthalonitrile | 3, 6-Dibutoxy-phthalonitrile | SCHEMBL7050071 | A902609 | AMY31029 | 3, 6-dibuty-loxyphthalonitrile | BCP30472 | S10188 | 3,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195156
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195156
• Canonical Smiles: CCCCOC1=C(C(=C(C=C1)OCCCC)C#N)C#N
• IUPAC Name: 3,6-dibutoxybenzene-1,2-dicarbonitrile
• InChIKey: RJFAMAFEWDBSLX-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3
• Isomeric SMILES: CCCCOC1=C(C(=C(C=C1)OCCCC)C#N)C#N
• WGK Germany: 3
• Molecular Weight: 272.34
• Reaxy-Rn: 4258438
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4258438&ln=

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 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 - Cyanide - 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: Insoluble in water.
• Refractive Index: n20D1.52 (Predicted)
• Boil Point(°C): 447.41° C at 760 mmHg (Predicted)
• Melt Point(°C): 190-191° C (lit.)
• Molecular Weight: 272.340 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 272.152 Da
• Monoisotopic Mass: 272.152 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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