5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-1H-pyrazole-3-carbonitrile

• ChemBase ID: 157676
• Molecular Formular: C13H9Cl2F3N4OS
• Molecular Mass: 397.2029696
• Monoisotopic Mass: 395.98262195
• SMILES: CCS(=O)c1c(nn(c1N)c1c(cc(cc1Cl)C(F)(F)F)Cl)C#N
• Canonical SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
• InChIKey: FNELVJVBIYMIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)pyrazole-3-carbonitrile
• Synonyms: Ethiprole; 5-Amino-1-(2,6-dichloro-α,α,α-trifluoro-p-tolyl)-4-(ethylsulfinyl)pyrazole-3-carbonitrile; 5-氨基-1-(2,6-二氯-α,α,α-三氟-对甲苯基)-4-(乙基亚磺酰基)吡唑-3-甲腈; 乙虫清/乙虫腈

Database IDs

• CAS Number: 181587-01-9
• EC Number: 446-630-3
• MDL Number: MFCD07366662
• PubChem SID: 24860674; 162251813
• PubChem CID: 9930667

CALCULATED PROPERTIES

• Acid pKa: 19.670473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8897219
• LogD (pH = 7.4): 2.8897254
• Log P: 2.8897254
• Molar Refractivity: 88.3887 cm^3
• Polarizability: 32.804756 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-48/25-50/53
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H372-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H9Cl2F3N4OS

DETAILS

Sigma Aldrich - 33976

Legal Information
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