3,3-dimethyl-1-(4-phenylphenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase ID: 158375
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: CC(C)(C)C(C(n1cncn1)Oc1ccc(cc1)c1ccccc1)O
• Canonical SMILES: OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
• InChIKey: VGPIBGGRCVEHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC Traditional name: bitertanol
• Synonyms: β-([1,1'-Biphenyl]-4-yloxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; Baycor; Baycor 25WP; Baycor DC 300; Biloxazol; KWG 0599; Bitertanol; Bitertanol; 双苯三唑醇

Database IDs

• CAS Number: 55179-31-2
• EC Number: 259-513-5
• MDL Number: MFCD00055508
• Beilstein Number: 620948
• PubChem SID: 162252511; 24868818
• PubChem CID: 91656

CALCULATED PROPERTIES

• Acid pKa: 13.182033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.32359
• LogD (pH = 7.4): 4.323706
• Log P: 4.3237085
• Molar Refractivity: 108.6663 cm^3
• Polarizability: 39.153294 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: XZ4803050
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-23
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H330
• GHS Precautionary statements: P260-P284-P310
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of diastereo isomers
• Empirical Formula (Hill Notation): C20H23N3O2

DETAILS

Sigma Aldrich - 45349

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

Toronto Research Chemicals - B386500

Bitertanol is a foliar-applied triazole fungicide used to protect tropical and subtropical crops in agriculture, in particular bananas. Bitertanol has effects on behavior that are similar to those of psychomotor stimulants.

REFERENCES

• Allen, A.R. et al.: Neurotoxicol. Teratol., 15, 237 (1993)
• Scheinpflug, H. et al.: Pflanzsensch.-Nach., 34, 8 (1993)