2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

• ChemBase ID: 157545
• Molecular Formular: C14H15Cl2N3O
• Molecular Mass: 312.1944
• Monoisotopic Mass: 311.05921748
• SMILES: c1ccc(c(c1)CC(Cn1cncn1)(C1(CC1)Cl)O)Cl
• Canonical SMILES: Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O
• InChI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
• InChIKey: HHUQPWODPBDTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• Synonyms: α-(1-Chlorocyclopropyl)-α-[(2-chlorophenyl)methyl]-1H-1,2,4-triazole-1-ethanol; Prothioconazole-desthio; α-(1-氯环丙基)-α-[(2-氯苯基)甲基]-1H-1,2,4-三唑-1-乙醇; 硫酮菌唑

Database IDs

• CAS Number: 120983-64-4
• Beilstein Number: 13200866
• PubChem SID: 162251682
• PubChem CID: 119361

CALCULATED PROPERTIES

• Acid pKa: 12.997857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6787903
• LogD (pH = 7.4): 2.679018
• Log P: 2.679022
• Molar Refractivity: 90.6041 cm^3
• Polarizability: 30.38306 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H15Cl2N3O

DETAILS

Sigma Aldrich - 32429

Legal Information
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