methyl N-[2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate

• ChemBase ID: 156883
• Molecular Formular: C19H18ClN3O4
• Molecular Mass: 387.81692
• Monoisotopic Mass: 387.09858375
• SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
• Canonical SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
• InChIKey: HZRSNVGNWUDEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate
• IUPAC Traditional name: pyraclostrobin
• Synonyms: BAS 500F; Cabrio; Comet; F 500; Headline; Stamina; Pyraclostrobin; N-[2-[[[1-(4-Chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]-N-methoxycarbamic Acid Methyl Ester; [2-[[[1-(4-Chlorophenyl)-1H-pyrazol-3-yl]oxy]methyl]phenyl]methoxycarbamic Acid Methyl Ester; Methyl {2-[1-(4-chlorophenyl)-1H-pyrazol-3-yloxymethyl]phenyl}methoxycarbamate; Pyraclostrobin; {2-[1-(4-氯苯基)-1H-吡唑-3-基氧甲基]苯基}甲氧基氨基甲酸甲酯; 百克敏

Database IDs

• CAS Number: 175013-18-0
• MDL Number: MFCD03792774
• PubChem SID: 162251020
• PubChem CID: 6422843

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.696535
• LogD (pH = 7.4): 4.696539
• Log P: 4.696539
• Molar Refractivity: 101.5665 cm^3
• Polarizability: 39.488434 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EZ3441000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H331-H410
• GHS Precautionary statements: P261-P273-P311-P501
• Personal Protective Equipment: Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 33696

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

Toronto Research Chemicals - P840400

Pyraclostrobin is a fungicide for use in seed grass and food crops.

REFERENCES

• Gyldenkaerne, S., et al.: Pestic Sci., 55, 1210 (1999)
• Pennington, D., et al.: Environ. Sci. Technol., 39, 1119 (1999)
• Wang, S., et al.: Food Control., 18, 731 (1999)