1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 129130
• Molecular Formular: C15H17Cl2N3O2
• Molecular Mass: 342.22038
• Monoisotopic Mass: 341.06978216
• SMILES: Clc1ccc(c(Cl)c1)C1(OCC(O1)CCC)Cn1ncnc1
• Canonical SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
• InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: propiconazole
• Synonyms: Propiconazole; Propiconazole; Tilt; Propiconazole; Propiconazole solution; 1-[[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole; Bamper; Bamper 25EC; Banner Maxx; Binghuanzuo; Desmel; Dhan; Proconazole; Radar; Tilt; Wocosen; Wocosin 50TK; 丙唑灵; 丙环唑; 丙唑灵; 丙环唑 溶液

Database IDs

• CAS Number: 60207-90-1
• EC Number: 262-104-4; 200-659-6
• MDL Number: MFCD00055299
• Beilstein Number: 9349305
• PubChem SID: 24869177; 24869362; 24899111; 162223429
• PubChem CID: 43234
• CHEBI ID: 8489
• CHEMBL: 560579
• Chemspider ID: 39402
• KEGG ID: C11121
• Unique Ingredient Identifier: 142KW8TBSR
• Wikipedia Title: Propiconazole

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.325304
• LogD (pH = 7.4): 4.325521
• Log P: 4.325524
• Molar Refractivity: 96.8647 cm^3
• Polarizability: 33.13595 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 100 ppm at 20 °C in water
• Boiling Point: 180 °C at 0.1 mmHg
• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: XZ4620000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25; 22-43-50/53
• Safety Statements: 36/37-46-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H317-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Description: mixture of stereo isomers
• Empirical Formula (Hill Notation): C15H17Cl2N3O2

DETAILS

Sigma Aldrich - 45899

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

Sigma Aldrich - 45642

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

Toronto Research Chemicals - P770100

Propiconazole is a systemic foliar fungicide. Agricultural fungicide.

REFERENCES

• Child, R., et al.: Plant Growth Regul., 13, 203 (1993)
• Jaleel, C., et al.: Plant Sci., 171, 271 (1993)
• Jaleel, C., et al.: Pestic Biochem. Physiol., 91, 170 (1993)