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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 Weight:
307.825 g/mol
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
Identifiers:
SMILES:
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 307.83 g/mol | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(C=C1)CCC(O)(CN2N=CN=C2)C(C)(C)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=PXMNMQRDXWABCY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 102.4 °C None | Legacy Database |
| cas-name | Tebuconazole None | Legacy Database |
| LogP | 3.3415000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 307.825 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 307.14514000400004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 21 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.94 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 84.19980000000004 | RDKit |