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Molecule
Pretilachlor
CAS: 51218-49-6 · C17H26ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51218-49-6
- Molecular Formula
- C17H26ClNO2
- Molecular Mass
- 311.85 g/mol
Identifiers
CAS Registry Number
51218-49-6
SMILES
CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChI Key
YLPGTOIOYRQOHV-UHFFFAOYSA-N
InChI
InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
Names and Synonyms
- Pretilachlor Common Name
- Acetamide, 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)- Synonym
- 2-Chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide Synonym
- Pretilachlor Synonym
- CG 113 Synonym
- N-Propoxyethyl-N-chloroacetyl-2,6-diethylaniline Synonym
- Rifit Synonym
- Rifit 500 Synonym
- Solnet Synonym
- Erijan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.85 g/mol | CAS Common Chemistry |
| 311.85300000000007 g/mol | RDKit | |
| 311.853 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N(C=1C(=CC=CC1CC)CC)CCOCCC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLPGTOIOYRQOHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Pretilachlor | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 3.8098000000000027 | RDKit |
| 3.8098 | RDKit | |
| Molar Refractivity | 89.38100000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 311.16520675199996 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.
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MW = 311.85 g/mol. Edit any field — others recompute live.
