76738-62-0
Product Name:
Paclobutrazol
Formula:
C15H20ClN3O
Synonyms:
α-tert-Butyl-β-(4-chlorobenzyl)-1H-1,2,4-triazole-1-ethanol;Paclobutrazol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Ionization Efficiency | Positive |
|---|---|
| Collision Cross Section | 170.6 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated] |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02  Exclamation Mark Irritant GHS07  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H228:Flammable solids H319:Serious eye damage/eye irritation H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P273:Avoid release to the environment. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 293.79 g/mol |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 293.1294900 g/mol |
| Monoisotopic Mass | 293.1294900 g/mol |
| Topological Polar Surface Area | 50.9 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 300 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
(R,R)-paclobutrazol is a 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have R configuration. It is an enantiomer of a (S,S)-paclobutrazol.