Diclocymet - ≥95% , CAS No.139920-32-4

CAS: 139920-32-4 Cat. No.: D1308101 Formula: C₁₅H₁₈Cl₂N₂O Molecular Weight: 313.2 PubChem CID: 11527333

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CC(C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C

IUPAC Name

2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide

InChIKey

YEJGPFZQLRMXOI-PKEIRNPWSA-N

INCHI

1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1

Isomeric SMILES

C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C

PubChem CID

11527333

Molecular Weight

313.2

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 Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidic acids Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Carboximidic acid - Carboximidic acid derivative - Carbonitrile - Nitrile - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organohalogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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: Amide fungicides

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: 313.200 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 312.08 Da
• Monoisotopic Mass: 312.08 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1