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

• ChemBase ID: 158038
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: CC(C)(C)C(C(n1cncn1)Oc1ccc(cc1)Cl)O
• Canonical SMILES: OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
• InChIKey: BAZVSMNPJJMILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC Traditional name: triadimenol
• Synonyms: α-tert-Butyl-β-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol; Triadimenol; Triadimenol; Baytoan; Triadimenol solution; α-叔丁基-β-(4-氯苯氧基)-1H-1,2,4-三唑-1-乙醇; 三唑醇; 三唑醇; 三唑醇 溶液

Database IDs

• CAS Number: 55219-65-3
• EC Number: 259-537-6; 200-835-2
• MDL Number: MFCD00055507
• Beilstein Number: 616470
• PubChem SID: 24869848; 24899105; 162252174; 24870085
• PubChem CID: 41368

CALCULATED PROPERTIES

• Acid pKa: 13.182033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2804089
• LogD (pH = 7.4): 3.2805254
• Log P: 3.2805276
• Molar Refractivity: 88.3349 cm^3
• Polarizability: 30.08268 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 2 °C; 212 °F; 35.6 °F

Safety Information

• RTECS: KK2200000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36; 20/22-52/53
• Safety Statements: 16-36/37; 61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302 + H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Description: mixture of diastereomers A and B
• Empirical Formula (Hill Notation): C14H18ClN3O2

DETAILS

Sigma Aldrich - 46138

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

Sigma Aldrich - 46369

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