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Molecule
Metazachlor
CAS: 67129-08-2 · C14H16ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67129-08-2
- Molecular Formula
- C14H16ClN3O
- Molecular Mass
- 277.76 g/mol
Identifiers
CAS Registry Number
67129-08-2
SMILES
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChI Key
STEPQTYSZVCJPV-UHFFFAOYSA-N
InChI
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
Names and Synonyms
- Metazachlor Synonym
- Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)- Synonym
- 2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide Synonym
- BAS 479H Synonym
- BAS 47902H Synonym
- Metazachlor Synonym
- Butisan S Synonym
- Methazachlor Synonym
- Pree Synonym
- Butisan Synonym
- BAS 479 Synonym
- Butisan 400SC Synonym
- Sultan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Metazachlor | CAS Common Chemistry |
| Molecular Mass | 277.76 g/mol | CAS Common Chemistry |
| 277.755 g/mol | RDKit | |
| 278.76 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C=1C(=CC=CC1C)C)CN2N=CC=C2)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STEPQTYSZVCJPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.13 Ų | RDKit |
| LogP | 2.729440000000001 | RDKit |
| 2.7294 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 76.34900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 277.098189812 g/mol | RDKit |
| Density | 1.237-1.323 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 277.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16ClN3O.
