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Molecule
Tebuconazole
CAS: 80443-41-0 · C16H22ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80443-41-0
- Molecular Formula
- C16H22ClN3O
- Molecular Mass
- 307.83 g/mol
Identifiers
CAS Registry Number
80443-41-0
SMILES
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChI Key
PXMNMQRDXWABCY-UHFFFAOYSA-N
InChI
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
Names and Synonyms
- Tebuconazole Synonym
- 1H-1,2,4-Triazole-1-ethanol, α-[2-(4-chlorophenyl)ethyl]-α-(1,1-dimethylethyl)- Synonym
- 1H-1,2,4-Triazole-1-ethanol, α-[2-(4-chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-, (±)- Synonym
- α-[2-(4-Chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- BAY-HWG 1608 Synonym
- Raxil Synonym
- Folicur Synonym
- HWG 1608 Synonym
- Tebuconazole Synonym
- Ethyltrianol Synonym
- Terbutrazole Synonym
- Etiltrianol Synonym
- Fenetrazole Synonym
- Preventol A 8 Synonym
- Orius Synonym
- Orius (fungicide) Synonym
- Elite Synonym
- Elite (fungicide) Synonym
- Corail Synonym
- (±)-Tebuconazole Synonym
- Raxil 2DS Synonym
- Horizon Synonym
- Horizon (fungicide) Synonym
- Microban S 2142 Synonym
- S 2142 Synonym
- Atlas Synonym
- Microban TZ Synonym
- Folicur 200EC Synonym
- Horizont Synonym
- Riza Synonym
- Silvacure Synonym
- Timbertreat T Synonym
- Rival 200EC Synonym
- Sparta 250EW Synonym
- Sparta Synonym
- Tebu 250EW Synonym
- Rosacur Synonym
- Folicur 3.6F Synonym
- Hao Li-ke Synonym
- Gelseal (fungicide) Synonym
- Gelseal Synonym
- Greenseal Synonym
- Raxil Ultra Synonym
- Tebu 60 Synonym
- Dedalus 25 WDG Synonym
- Orius 25EC Synonym
- ONLY ONE Flowable Synonym
- Monsoon Synonym
- Folicur 200CE Synonym
- 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-yl-methyl)pentane-3-ol Synonym
- Helicur 250EW Synonym
- Miresa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.83 g/mol | CAS Common Chemistry |
| 307.825 g/mol | RDKit | |
| 308.83 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCC(O)(CN2N=CN=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXMNMQRDXWABCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102.4 °C | CAS Common Chemistry |
| Name | Tebuconazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 3.3415000000000017 | RDKit |
| 3.3415 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 84.19980000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 307.14514000400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 307.83 g/mol. Edit any field — others recompute live.
