2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide

• ChemBase ID: 157106
• Molecular Formular: C15H18Cl3NO
• Molecular Mass: 334.66852
• Monoisotopic Mass: 333.04539724
• SMILES: CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)c1ccc(cc1)Cl
• Canonical SMILES: CCC1(C(=O)NC(c2ccc(cc2)Cl)C)C(C1(Cl)Cl)C
• InChI: 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)
• InChIKey: RXDMAYSSBPYBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
• IUPAC Traditional name: carpropamid
• Synonyms: 2,2-Dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide; Carpropamid; 2,2-二氯-N-[1-(4-氯苯基)乙基]-1-乙基-3-甲基环丙甲酰胺; 环丙酰菌胺

Database IDs

• CAS Number: 104030-54-8
• MDL Number: MFCD03095718
• Beilstein Number: 8395957
• PubChem SID: 162251243; 24869845
• PubChem CID: 153847

CALCULATED PROPERTIES

• Acid pKa: 11.808353
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9365025
• LogD (pH = 7.4): 4.9364877
• Log P: 4.936503
• Molar Refractivity: 84.2848 cm^3
• Polarizability: 32.94785 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H18Cl3NO

DETAILS

Sigma Aldrich - 31682

Legal Information
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