3-Phenoxypropionitrile - ≥98% , CAS No.3055-86-5

CAS: 3055-86-5 Cat. No.: P160082 Peso molecular: 147.18 Beilstein Registry Number: 6(3)616 Número EC: 221-278-1 PubChem CID: 76456

GRADE & PURITY ≥98%

Synonyms

A820431 | MFCD00013822 | NSC-108215 | J-018011 | M.G. 8926 [AS HYDROCHLORIDE] | SCHEMBL38671 | STL355193 | 3-Phenoxypropiononitrile | 3-phenoxypropanenitrile | NSC 108215 | EINECS 221-278-1 | EN300-16183 | TS-01924 | Sermetacinum | 7516K9UGUG | beta-Pheno

Storage

Room temperature

Shipped In

Normal

Descripción general

3-Phenoxypropionitrile is an aryl nitrile that can be synthesized by the reaction of acrylonitrile with phenol, catalyzed by (IPr)Cu(OPh) (IPr=1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene; Ph=phenyl).

Specifications

Sinónimos

A820431 | MFCD00013822 | NSC-108215 | J-018011 | M.G. 8926 [AS HYDROCHLORIDE] | SCHEMBL38671 | STL355193 | 3-Phenoxypropiononitrile | 3-phenoxypropanenitrile | NSC 108215 | EINECS 221-278-1 | EN300-16183 | TS-01924 | Sermetacinum | 7516K9UGUG | beta-Pheno

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)OCCC#N
• IUPAC Name: 3-phenoxypropanenitrile
• InChIKey: IXAUFLAHUXISCH-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
• Isómeros SMILES: C1=CC=C(C=C1)OCCC#N
• WGK Alemania: 3
• PubChem CID: 76456
• Peso molecular: 147.18
• Beilstein: 6(3)616
• Reaxy-Rn: 2207704

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 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
• Descripción: 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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in Methanol
• Punto de ebullición (°C): 120°C/2mmHg(lit.)
• Punto de fusión (°C): 58-63 °C
• Peso molecular: 147.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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