1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 158154
• Molecular Formular: C16H13F2N3O
• Molecular Mass: 301.2907264
• Monoisotopic Mass: 301.10266849
• SMILES: c1ccc(c(c1)C(Cn1cncn1)(c1ccc(cc1)F)O)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
• InChI: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
• InChIKey: JWUCHKBSVLQQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: impact sopra
• Synonyms: α-(2-Fluorophenyl)-α-(4-fluorophenyl)-1H-1,2,4-triazole-1-ethanol; Impact; PP 450; PP 450-5; R 152450; Flutriafol; Flutriafol; 粉唑醇

Database IDs

• CAS Number: 76674-21-0
• MDL Number: MFCD00144319
• Beilstein Number: 8155287
• PubChem SID: 162252290; 24861162
• PubChem CID: 91727

CALCULATED PROPERTIES

• Acid pKa: 12.558344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6034214
• LogD (pH = 7.4): 2.6036446
• Log P: 2.6036506
• Molar Refractivity: 89.8466 cm^3
• Polarizability: 29.032335 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ4825000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• 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): C16H13F2N3O

DETAILS

Sigma Aldrich - 34344

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - F599700

Flutriafol is a systemic fungicide of the triazole class. Flutriafol has broad spectrum fungicidal activity and is used to control effectively cereal powdery mildew, cloud disease, leaf spot disease and rust disease.

REFERENCES

• Gozzo, F. et al.: Pest. Biochem. Physiol., 40, 68 (1991)
• Cao, W. et al.: Jing. Huag. Zhong., 36, 33 (1991)
• Evans, V.J. et al.: BCPC Conf. Pests Dis., 1, 511 (1991)