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Molecule
Paclobutrazol
CAS: 76738-62-0 · C15H20ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76738-62-0
- Molecular Formula
- C15H20ClN3O
- Molecular Mass
- 293.80 g/mol
Identifiers
CAS Registry Number
76738-62-0
SMILES
CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1
InChI Key
RMOGWMIKYWRTKW-DUXBJXIBNA-N
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
Names and Synonyms
- Paclobutrazol Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (αR,βR)-rel- Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (R*,R*)-(±)- Synonym
- rel-(αR,βR)-β-[(4-Chlorophenyl)methyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- PP 333 Synonym
- Paclobutrazol Synonym
- ICI-PP 333 Synonym
- Cultar Synonym
- Bonzi Synonym
- Parlay Synonym
- Trimmit Synonym
- Clipper Synonym
- MET Synonym
- (2-RS,3RS)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol Synonym
- Duo Xiao Zuo Synonym
- Multi-effect triazole Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methyl]-α-(1,1-dimethylethyl)-, (R*,R*)- Synonym
- Friazole Synonym
- Smarect Synonym
- PP 333 (plant growth regulator) Synonym
- Bounty Flowable Synonym
- AuStar Synonym
- Clipper (triazole) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.80 g/mol | CAS Common Chemistry |
| 293.798 g/mol | RDKit | |
| 294.803 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 3.1223 | RDKit | |
| 3.26 | chempirical lib | |
| Molar Refractivity | 79.67680000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 293.12948994000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 293.80 g/mol. Edit any field — others recompute live.
