1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

• ChemBase ID: 157937
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: CC(C)(C)C(/C(=C/c1ccc(cc1Cl)Cl)/n1cncn1)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)/C=C(/C(C(C)(C)C)O)\n1cncn1
• InChI: InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3
• InChIKey: FBOUIAKEJMZPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
• Synonyms: Diclopentezol; α-tert-Butyl-β-(2,4-dichlorophenylmethylene)-1H-1,2,4-triazole-1-ethanol; Diniconazole; α-叔丁基-β-(2,4-二氯苯基亚甲基)-1H-1,2,4-三唑-1-乙醇; 烯唑醇

Database IDs

• CAS Number: 70217-36-6
• MDL Number: MFCD01678675
• Beilstein Number: 9202976
• PubChem SID: 162252073; 24869701
• PubChem CID: 6086269

CALCULATED PROPERTIES

• Acid pKa: 13.674721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7378876
• LogD (pH = 7.4): 3.737988
• Log P: 3.7379894
• Molar Refractivity: 98.3811 cm^3
• Polarizability: 33.027412 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >150 °C; >302 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of Z and E isomers
• Empirical Formula (Hill Notation): C15H17Cl2N3O

DETAILS

Sigma Aldrich - 46049

Legal Information
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