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Molecule
Propisochlor
CAS: 86763-47-5 · C15H22ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86763-47-5
- Molecular Formula
- C15H22ClNO2
- Molecular Mass
- 283.80 g/mol
Identifiers
CAS Registry Number
86763-47-5
SMILES
CCc1cccc(C)c1N(COC(C)C)C(=O)CCl
InChI Key
KZNDFYDURHAESM-UHFFFAOYSA-N
InChI
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3
Names and Synonyms
- Propisochlor Common Name
- Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(1-methylethoxy)methyl]- Synonym
- 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-[(1-methylethoxy)methyl]acetamide Synonym
- Propisochlor Synonym
- Proponit Synonym
- Propizochlor Synonym
- Proponit 720EC Synonym
- Proponit 720SC Synonym
- (±)-Propisochlor Synonym
- 2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(isopropoxymethyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.80 g/mol | CAS Common Chemistry |
| 283.7989999999999 g/mol | RDKit | |
| 283.799 g/mol | RDKit | |
| 283.796 g/mol | chempirical lib | |
| Boiling Point | >243 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C=1C(=CC=CC1CC)C)COC(C)C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZNDFYDURHAESM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21.6 °C | CAS Common Chemistry |
| Name | Propisochlor | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 3.511720000000002 | RDKit |
| 3.5117 | RDKit | |
| Molar Refractivity | 79.85100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 283.13390662399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 283.80 g/mol. Edit any field — others recompute live.
