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Dimethomorph
CAS: 110488-70-5 | C21H22ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110488-70-5
Molecular Formula:
C21H22ClNO4
Molecular Mass:
387.86 g/mol
Names and Synonyms:
Dimethomorph
2-Propen-1-one, 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-
Morpholine, 4-[3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propenyl]-
3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one
CME 151
Dimethomorph
Forum
Akrobat
Forum (biocide)
Festival C
Acrobat
Athlete
Xixianmalin
Identifiers:
SMILES:
COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
InChI:
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
Key Properties
Melting Point
127-148 °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 | 387.86 g/mol | CAS Common Chemistry |
| 387.86300000000006 g/mol | RDKit | |
| 387.12373586399997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethomorph | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2)N3CCOCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QNBTYORWCCMPQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-148 °C | CAS Common Chemistry |
| Name | Athlete | CAS Common Chemistry |
| Dimethomorph | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.0 Ų | RDKit |
| LogP | 3.647700000000003 | RDKit |
| Molar Refractivity | 105.47600000000003 | RDKit |
