3-(3-Hydroxypropoxy)benzonitrile - ≥95% , CAS No.935758-93-3

CAS: 935758-93-3 Cat. No.: H979732 Formula: C₁₀H₁₁NO₂ Peso molecolare: 177.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC(=C1)OCCCO)C#N
• IUPAC Name: 3-(3-hydroxypropoxy)benzonitrile
• InChIKey: QDSIQSCWKHVQIX-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c11-8-9-3-1-4-10(7-9)13-6-2-5-12/h1,3-4,7,12H,2,5-6H2
• Peso molecolare: 177.200

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 Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen 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

• Peso molecolare: 177.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• 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