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

• ChemBase ID: 157361
• Molecular Formular: C12H11Cl2N3O2
• Molecular Mass: 300.14064
• Monoisotopic Mass: 299.02283197
• SMILES: c1cc(c(cc1Cl)Cl)C1(OCCO1)Cn1cncn1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1
• InChI: InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
• InChIKey: AKNQMEBLVAMSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: azaconazole
• Synonyms: 1-[2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-ylmethyl]-1H-1,2,4-triazole; Azaconazole; 1-[2-(2,4-二氯苯基)-1,3-二氧戊环-2-基甲基]-1H-1,2,4-三唑; 氧环唑

Database IDs

• CAS Number: 60207-31-0
• EC Number: 262-102-3
• MDL Number: MFCD00865600
• PubChem SID: 162251498; 24860815
• PubChem CID: 43233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.941638
• LogD (pH = 7.4): 2.941855
• Log P: 2.9418578
• Molar Refractivity: 83.3209 cm^3
• Polarizability: 27.661537 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ4605000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 46
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H11Cl2N3O2

DETAILS

Sigma Aldrich - 34045

Legal Information
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