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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
Names and Synonyms:
Metazachlor
Acetamide, 2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)-
2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide
BAS 479H
BAS 47902H
Metazachlor
Butisan S
Methazachlor
Pree
Butisan
BAS 479
Butisan 400SC
Sultan
Identifiers:
SMILES:
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
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
Key Properties
Melting Point
85 °C
CAS Common Chemistry
Density
1.237-1.323 g/cm3 @ Temp: 25 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.76 g/mol | CAS Common Chemistry |
| 277.755 g/mol | RDKit | |
| 277.098189812 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C=1C(=CC=CC1C)C)CN2N=CC=C2)CCl | CAS Common Chemistry |
| Density | 1.237-1.323 g/cm3 @ Temp: 25 °C | 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 |
| Name | Metazachlor | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | 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 |
| Molar Refractivity | 76.34900000000003 | RDKit |
