(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

• ChemBase ID: 157959
• Molecular Formular: C15H20ClN3O
• Molecular Mass: 293.7918
• Monoisotopic Mass: 293.12948996
• SMILES: CC(C)(C)[C@H]([C@@H](Cc1ccc(cc1)Cl)n1cncn1)O
• Canonical SMILES: O[C@H](C(C)(C)C)[C@H](n1ncnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1
• InChIKey: RMOGWMIKYWRTKW-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
• IUPAC Traditional name: (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
• Synonyms: α-tert-Butyl-β-(4-chlorobenzyl)-1H-1,2,4-triazole-1-ethanol; Paclobutrazol; α-叔丁基-β-(4-氯苄基)-1H-1,2,4-三唑-1-乙醇; 多效唑

Database IDs

• CAS Number: 76738-62-0
• MDL Number: MFCD01678673
• Beilstein Number: 6846840
• PubChem SID: 24869699; 162252095
• PubChem CID: 158076

CALCULATED PROPERTIES

• Acid pKa: 14.014939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3832853
• LogD (pH = 7.4): 3.3834987
• Log P: 3.3835013
• Molar Refractivity: 92.0829 cm^3
• Polarizability: 31.067324 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ4803300
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-21/22
• Safety Statements: 36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302 + H312
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of stereo isomers
• Empirical Formula (Hill Notation): C15H20ClN3O

DETAILS

Sigma Aldrich - 46046

Legal Information
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