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

• ChemBase ID: 158088
• Molecular Formular: C14H18ClN3O2
• Molecular Mass: 295.76462
• Monoisotopic Mass: 295.10875451
• SMILES: CC(C)(C)[C@H]([C@@H](n1cncn1)Oc1ccc(cc1)Cl)O
• Canonical SMILES: O[C@H](C(C)(C)C)[C@@H](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/t12-,13-/m0/s1
• InChIKey: BAZVSMNPJJMILC-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC Traditional name: (1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
• Synonyms: (αR,βS)-rel-α-tert-Butyl-β-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanol; Triadimenol A; 三唑醇 A

Database IDs

• CAS Number: 70585-35-2
• PubChem SID: 162252224
• PubChem CID: 92416

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; 212 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 61
• 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
• Description: isomer A
• Empirical Formula (Hill Notation): C14H18ClN3O2

DETAILS

Sigma Aldrich - 45694

Legal Information
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