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Molecule
Prochloraz
CAS: 67747-09-5 · C15H16Cl3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67747-09-5
- Molecular Formula
- C15H16Cl3N3O2
- Molecular Mass
- 376.67 g/mol
Identifiers
CAS Registry Number
67747-09-5
SMILES
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
InChI Key
TVLSRXXIMLFWEO-UHFFFAOYSA-N
InChI
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
Names and Synonyms
- Prochloraz Synonym
- 1H-Imidazole-1-carboxamide, N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]- Synonym
- N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide Synonym
- BTS 40542 Synonym
- Prochloraz Synonym
- BTS 40542-7877 Synonym
- Sportak Synonym
- KI 835 Synonym
- Prelude Synonym
- DMI Synonym
- Sportake Synonym
- Mirage Synonym
- Mirage (pesticide) Synonym
- Plocloraz Synonym
- N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.67 g/mol | CAS Common Chemistry |
| 376.67100000000005 g/mol | RDKit | |
| 376.671 g/mol | RDKit | |
| 377.67 g/mol | chempirical lib | |
| Boiling Point | 209 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Prochloraz | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.36 Ų | RDKit |
| LogP | 4.602400000000004 | RDKit |
| 4.6024 | RDKit | |
| Molar Refractivity | 91.85200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 375.030809792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 376.67 g/mol. Edit any field — others recompute live.
