1-(2,4-dichlorophenyl)cyclobutanecarbonitrile - ≥97% , CAS No.151157-59-4

CAS: 151157-59-4 Cat. No.: C629494 Formula: C₁₁H₉NCl₂ Molecular Weight: 226.1 PubChem CID: 43119029

GRADE & PURITY ≥97%

Synonyms

MFCD10695598 | SCHEMBL18742609 | A926358 | AC4417 | BGA15759 | 1-(2,4-dichlorophenyl)cyclobutane-1-carbonitrile | DTXSID201254527 | AKOS009265405 | BS-43229 | 1-(2,4-dichlorophenyl)cyclobutanecarbonitrile | SY225762 | AB90228 | EN300-1985708

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD10695598 | SCHEMBL18742609 | A926358 | AC4417 | BGA15759 | 1-(2,4-dichlorophenyl)cyclobutane-1-carbonitrile | DTXSID201254527 | AKOS009265405 | BS-43229 | 1-(2,4-dichlorophenyl)cyclobutanecarbonitrile | SY225762 | AB90228 | EN300-1985708

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Canonical Smiles

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

IUPAC Name

1-(2,4-dichlorophenyl)cyclobutane-1-carbonitrile

InChIKey

DCJGOBFIZBXJSQ-UHFFFAOYSA-N

INCHI

1S/C11H9Cl2N/c12-8-2-3-9(10(13)6-8)11(7-14)4-1-5-11/h2-3,6H,1,4-5H2

Isomeric SMILES

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

Alternate CAS

151157-59-4

PubChem CID

43119029

Molecular Weight

226.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Chemical and Physical Properties

• Molecular Weight: 226.100 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 225.011 Da
• Monoisotopic Mass: 225.011 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 264.000
• 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

Frequently Asked 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 151157-59-4, the molecular formula is C11H9NCl2, and the molecular weight is 226.1 g/mol. InChIKey DCJGOBFIZBXJSQ-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.