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

• ChemBase ID: 158156
• Molecular Formular: C14H15Cl2N3O2
• Molecular Mass: 328.1938
• Monoisotopic Mass: 327.0541321
• SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
• Canonical SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
• InChIKey: DWRKFAJEBUWTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: sonax
• Synonyms: Etaconazol; 乙环唑

Database IDs

• CAS Number: 71245-23-3
• EC Number: 262-107-0
• MDL Number: MFCD00078700
• Beilstein Number: 834090
• PubChem SID: 162252292; 24868958
• PubChem CID: 91673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8807354
• LogD (pH = 7.4): 3.8809524
• Log P: 3.8809552
• Molar Refractivity: 92.2637 cm^3
• Polarizability: 31.309052 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ4610000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H15Cl2N3O2

DETAILS

Sigma Aldrich - 45471

Legal Information
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