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Paclobutrazol
CAS: 76738-62-0 | C15H20ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76738-62-0
Molecular Formula:
C15H20ClN3O
Molecular Mass:
293.80 g/mol
Names and Synonyms:
Paclobutrazol
1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (αR,βR)-rel-
1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (R*,R*)-(±)-
rel-(αR,βR)-β-[(4-Chlorophenyl)methyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
PP 333
Paclobutrazol
ICI-PP 333
Cultar
Bonzi
Parlay
Trimmit
Clipper
MET
(2-RS,3RS)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
Duo Xiao Zuo
Multi-effect triazole
1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (R*,R*)-
Friazole
Smarect
PP 333 (plant growth regulator)
Bounty Flowable
AuStar
Clipper (triazole)
Identifiers:
SMILES:
CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1
InChI:
InChI=1/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+/s2
Key Properties
Melting Point
165.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.80 g/mol | CAS Common Chemistry |
| 293.798 g/mol | RDKit | |
| 293.12948994000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Paclobutrazol | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)CC(N2N=CN=C2)C(O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1/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+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=RMOGWMIKYWRTKW-DUXBJXIBNA-N | CAS Common Chemistry |
| Melting Point | 165.5 °C | CAS Common Chemistry |
| Name | Paclobutrazol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 3.122300000000001 | RDKit |
| Molar Refractivity | 79.67680000000004 | RDKit |
