1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 158297
• Molecular Formular: C19H17Cl2N3O3
• Molecular Mass: 406.26258
• Monoisotopic Mass: 405.06469678
• SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
• Canonical SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
• InChIKey: BQYJATMQXGBDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: difenoconazole
• Synonyms: Difenoconazol; 1-((2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1h-1,2,4-triazole; 苯醚甲环唑

Database IDs

• CAS Number: 119446-68-3
• MDL Number: MFCD00144119
• Beilstein Number: 9073356
• PubChem SID: 24862506; 162252433
• PubChem CID: 86173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8585
• LogD (pH = 7.4): 4.8587174
• Log P: 4.85872
• Molar Refractivity: 113.9805 cm^3
• Polarizability: 39.758118 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ4380000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H330-H400
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H17Cl2N3O3

DETAILS

Sigma Aldrich - 36531

Legal Information
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