4-クロロフェノキシアセトニトリル - ≥98% , CAS No.3598-13-8

CAS: 3598-13-8 Cat. No.: C169895 分子式: C₈H₆ClNO 分子量: 167.59 EC番号: 628-918-2

GRADE & PURITY ≥98%

Synonyms

4-Chlorophenoxyacetonitrile | Z54608574 | FT-0618241 | (4-chlorophenoxy)acetonitrile | (4-chloro-phenoxy)-acetonitrile | AKOS000185338 | AMY2941 | SY060408 | STK366919 | 2-(4-chlorophenoxyl)acetonitrile | PB28971 | [(4-chlorophenyl)oxy]acetonitrile | PS-5

Storage

室温

Shipped In

ノーマル

Specifications

同義語

4-Chlorophenoxyacetonitrile | Z54608574 | FT-0618241 | (4-chlorophenoxy)acetonitrile | (4-chloro-phenoxy)-acetonitrile | AKOS000185338 | AMY2941 | SY060408 | STK366919 | 2-(4-chlorophenoxyl)acetonitrile | PB28971 | [(4-chlorophenyl)oxy]acetonitrile | PS-5

仕様と純度

≥98%

保管条件

室温

入荷

ノーマル

純度

≥98%

名前と識別子

パブケム・シド

504758415

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504758415

カノニカル・スマイル

C1=CC(=CC=C1OCC#N)Cl

IUPAC Name

2-(4-chlorophenoxy)acetonitrile

InChIKey

YUGDKEWUYZXXRU-UHFFFAOYSA-N

INCHI

1S/C8H6ClNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2

異性体SMILES

C1=CC(=CC=C1OCC#N)Cl

WGKドイツ

3

分子量

167.59

Reaxy-Rn

2442163

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2442163&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 沸点（°C）: 149-150°/15mm
• 融点（°C）: 45-49°C
• 分子量: 167.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 167.014 Da
• Monoisotopic Mass: 167.014 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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