4-Chlorobenzonitrile - ≥98% , CAS No.623-03-0

CAS: 623-03-0 Cat. No.: C105375 Summenformel: C₇H₄ClN Molekulargewicht: 137.57 Beilstein Registry Number: 9341 EG-Nummer: 210-765-4

GRADE & PURITY ≥98%

Synonyms

4-chloranylbenzenecarbonitrile | CAS-623-03-0 | p-Cyanochlorobenzene | InChI=1/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4 | Q22927331 | STR01164 | Tox21_301477 | NSC-6111 | 1219794-82-7 | 1-chloro-4-cyanobenzene | FT-0653591 | 4-chlorocyanobenzene | NSC 6111 | SCH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

4-chloranylbenzenecarbonitrile | CAS-623-03-0 | p-Cyanochlorobenzene | InChI=1/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4 | Q22927331 | STR01164 | Tox21_301477 | NSC-6111 | 1219794-82-7 | 1-chloro-4-cyanobenzene | FT-0653591 | 4-chlorocyanobenzene | NSC 6111 | SCH

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488181570

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181570

Kanonisches Lächeln

C1=CC(=CC=C1C#N)Cl

IUPAC Name

4-chlorobenzonitrile

InChIKey

GJNGXPDXRVXSEH-UHFFFAOYSA-N

INCHI

1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H

Isomere SMILES

C1=CC(=CC=C1C#N)Cl

WGK Deutschland

2

RTECS

DI2800000

Molekulargewicht

137.57

Beilstein

9341

Reaxy-Rn

1072122

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072122&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Chlorobenzenes Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Zugehörige Ziele (nicht menschlich)

Mus musculus (284745 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in alcohol and ether. Insoluble in water.
• Siedepunkt (°C): 223°C
• Schmelzpunkt (°C): 146°C
• Molekulargewicht: 137.560 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 137.003 Da
• Monoisotopic Mass: 137.003 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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