1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

• ChemBase ID: 158072
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: CC(C)(C)C(=O)C(n1cncn1)Oc1ccc(cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
• InChIKey: WURBVZBTWMNKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
• IUPAC Traditional name: typhon; 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
• Synonyms: Triadimefon; Bayleton; Admiral; Triadimenol; 三唑酮

Database IDs

• CAS Number: 43121-43-3
• EC Number: 256-103-8
• MDL Number: MFCD00055506
• Beilstein Number: 619231
• PubChem SID: 24867682; 24899076; 24869262; 162252208
• PubChem CID: 39385

CALCULATED PROPERTIES

• Acid pKa: 18.622816
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9710808
• LogD (pH = 7.4): 3.9711866
• Log P: 3.971188
• Molar Refractivity: 87.7367 cm^3
• Polarizability: 29.540787 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EL7100000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-51/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Mechanism of Action: Steroid demethylation inhibitor

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg; ampule of 500 mg
• Application(s): Systemic agricultural fungicide
• Empirical Formula (Hill Notation): C14H16ClN3O2

DETAILS

Sigma Aldrich - 45693

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

• U.K. Pat., 1965, 1 178 850; CA, 70, 37926c
• Pesticide Manual, 9th edn., 1991, No. 1400
• Agrochemicals Handbook, 3rd edn., Royal Society of Chemistry, 1992, A552
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, IOS000