Carpropamid - analytical standard , CAS No.104030-54-8

CAS: 104030-54-8 Cat. No.: C114985 Formula: C₁₅H₁₈Cl₃NO Molecular Weight: 334.67 EC Number: 600-513-5

GRADE & PURITY Analytical standard

Synonyms

Carpropamid|104030-54-8|2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide|Carpropamid [ISO]|UNII-ZS46TAN742|2,2-Dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide|SCHEMBL22262|CHEBI:3434|ZS46TAN7

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Carpropamid | 104030-54-8 | 2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide | Carpropamid [ISO] | UNII-ZS46TAN742 | 2,2-Dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide | SCHEMBL22262 | CHEBI:3434 | ZS46TAN7

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528770179
• Canonical Smiles: CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl
• IUPAC Name: 2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
• InChIKey: RXDMAYSSBPYBFW-UHFFFAOYSA-N
• INCHI: 1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)
• Isomeric SMILES: CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)Cl
• UN Number: 3077
• Molecular Weight: 334.67
• Reaxy-Rn: 10554099
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10554099&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Fatty amides Cyclopropanecarboxylic acids and derivatives Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Fatty acyl - Cyclopropanecarboxylic acid or derivatives - Fatty amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl chloride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: 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: 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

• Melt Point(°C): 145-149°C
• Molecular Weight: 334.700 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 333.045 Da
• Monoisotopic Mass: 333.045 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 379.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1