3-(4-Chlorophenoxy)propionitrile - ≥97% , CAS No.46125-42-2

CAS: 46125-42-2 Cat. No.: C170462 Formule: C₉H₈ClNO Poids moléculaire: 181.62

GRADE & PURITY ≥97%

Synonyms

AKOS000167764 | Propionitrile, 3-(p-chlorophenoxy)- | WLN: NC2OR DG | 3-(4-Chlorophenoxy)propionitrile, 97% | AI3-16700 | 3-(4-Chlorophenoxy)propionitrile | Propanenitrile, 3-(4-chlorophenoxy)- | NSC79334 | NSC-79334 | MFCD01569392 | DTXSID80196738 | NSC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

AKOS000167764 | Propionitrile, 3-(p-chlorophenoxy)- | WLN: NC2OR DG | 3-(4-Chlorophenoxy)propionitrile, 97% | AI3-16700 | 3-(4-Chlorophenoxy)propionitrile | Propanenitrile, 3-(4-chlorophenoxy)- | NSC79334 | NSC-79334 | MFCD01569392 | DTXSID80196738 | NSC

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC(=CC=C1OCCC#N)Cl

IUPAC Name

3-(4-chlorophenoxy)propanenitrile

InChIKey

BGEZBXFEROYDPF-UHFFFAOYSA-N

INCHI

1S/C9H8ClNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2

Isomères SMILES

C1=CC(=CC=C1OCCC#N)Cl

WGK Allemagne

3

Poids moléculaire

181.62

Reaxy-Rn

2328271

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2328271&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 Chlorobenzenes Alkyl aryl ethers Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen 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

Propriétés chimiques et physiques

• Point d'éclair (°F): 230 °F
• Point d'éclair (°C): 110 °C
• Poids moléculaire: 181.620 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 181.029 Da
• Monoisotopic Mass: 181.029 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% 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 46125-42-2, the molecular formula is C9H8ClNO, and the molecular weight is 181.62 g/mol. InChIKey BGEZBXFEROYDPF-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.