1-(4-Chlorophenyl)cyclobutaneCarbonitrile - ≥97% , CAS No.28049-61-8

CAS: 28049-61-8 Cat. No.: C133349 Summenformel: C₁₁H₁₀ClN Molekulargewicht: 191.66 EG-Nummer: 248-799-7

GRADE & PURITY ≥97%

Synonyms

1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile | C3161 | FT-0638749 | Nafcillin sodium hydrate | Salinomycin, monosodium salt | 1-(4-Chlorophenyl)cyclobutane-d6Carbonitrile | AS-66135 | 1--(4-chlorophenyl)cyclobutane nitrile | 1-(4-chlorophenyl)cyclobutane

Storage

Room temperature

Shipped In

Normal

Übersicht

1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile is also referred as 1-(4-chlorophenyl)-1-cyanocyclobutane.
1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile (1-(4-chlorophenyl)-1-cyanocyclobutane) can be used in the synthesis of pharmacologically active metabolites of the anti-obesity drug-sibutramine.

Specifications

Synonyme

1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile | C3161 | FT-0638749 | Nafcillin sodium hydrate | Salinomycin, monosodium salt | 1-(4-Chlorophenyl)cyclobutane-d6Carbonitrile | AS-66135 | 1--(4-chlorophenyl)cyclobutane nitrile | 1-(4-chlorophenyl)cyclobutane

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504756408

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756408

Kanonisches Lächeln

C1CC(C1)(C#N)C2=CC=C(C=C2)Cl

IUPAC Name

1-(4-chlorophenyl)cyclobutane-1-carbonitrile

InChIKey

XQONXPWVIZZJIL-UHFFFAOYSA-N

INCHI

1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2

Isomere SMILES

C1CC(C1)(C#N)C2=CC=C(C=C2)Cl

WGK Deutschland

3

Molekulargewicht

191.66

Reaxy-Rn

2098938

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2098938&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Nitriles Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.548
• Flammpunkt (°F): 230°F
• Flammpunkt (°C): >110°
• Siedepunkt (°C): 295 °C
• Molekulargewicht: 191.650 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 191.05 Da
• Monoisotopic Mass: 191.05 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• 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

Häufig gestellte Fragen

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.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 28049-61-8, the molecular formula is C11H10ClN, and the molecular weight is 191.66 g/mol. InChIKey XQONXPWVIZZJIL-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.