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Hexaconazole
CAS: 79983-71-4 | C14H17Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79983-71-4
Molecular Formula:
C14H17Cl2N3O
Molecular Mass:
314.22 g/mol
Names and Synonyms:
Hexaconazole
1H-1,2,4-Triazole-1-ethanol, α-butyl-α-(2,4-dichlorophenyl)-
1H-1,2,4-Triazole-1-ethanol, α-butyl-α-(2,4-dichlorophenyl)-, (±)-
α-Butyl-α-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol
R 154523
PP 523
Hexaconazole
Anvil
FD 4053
PC 1002
Clortriafol
Anvil L
Contaf
Contaf 5EC
TDP
(±)-Hexaconazole
Anvil Liquid
RS-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
Sitara
Flowmax 5SC
Ranvil
Blin Exa
Canvil
Contaf Plus
Controll
Hexadhan
Samarth
2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
Hexaconazole Technical
Identifiers:
SMILES:
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
Key Properties
Melting Point
111 °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 | 314.22 g/mol | CAS Common Chemistry |
| 314.216 g/mol | RDKit | |
| 313.074867524 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexaconazole | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C(O)(CN2N=CN=C2)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STMIIPIFODONDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | Hexaconazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 3.6629000000000023 | RDKit |
| Molar Refractivity | 79.90580000000004 | RDKit |
