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Molecule
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
Identifiers
CAS Registry Number
79983-71-4
SMILES
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChI Key
STMIIPIFODONDC-UHFFFAOYSA-N
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
Names and Synonyms
- Hexaconazole Common Name
- 1H-1,2,4-Triazole-1-ethanol, α-butyl-α-(2,4-dichlorophenyl)- Synonym
- 1H-1,2,4-Triazole-1-ethanol, α-butyl-α-(2,4-dichlorophenyl)-, (±)- Synonym
- α-Butyl-α-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol Synonym
- R 154523 Synonym
- PP 523 Synonym
- Hexaconazole Synonym
- Anvil Synonym
- FD 4053 Synonym
- PC 1002 Synonym
- Clortriafol Synonym
- Anvil L Synonym
- Contaf Synonym
- Contaf 5EC Synonym
- TDP Synonym
- (±)-Hexaconazole Synonym
- Anvil Liquid Synonym
- RS-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol Synonym
- Sitara Synonym
- Flowmax 5SC Synonym
- Ranvil Synonym
- Blin Exa Synonym
- Canvil Synonym
- Contaf Plus Synonym
- Controll Synonym
- Hexadhan Synonym
- Samarth Synonym
- 2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol Synonym
- Hexaconazole Technical Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.22 g/mol | CAS Common Chemistry |
| 314.216 g/mol | RDKit | |
| 315.218 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 3.6629 | RDKit | |
| 3.44 | chempirical lib | |
| Molar Refractivity | 79.90580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 313.074867524 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 = 314.22 g/mol. Edit any field — others recompute live.
