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Molecule
Vinclozolin
CAS: 50471-44-8 · C12H9Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50471-44-8
- Molecular Formula
- C12H9Cl2NO3
- Molecular Mass
- 286.11 g/mol
Identifiers
CAS Registry Number
50471-44-8
SMILES
C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChI Key
FSCWZHGZWWDELK-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
Names and Synonyms
- Vinclozolin Synonym
- 2,4-Oxazolidinedione, 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl- Synonym
- 3-(3,5-Dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione Synonym
- N-3,5-Dichlorophenyl-5-methyl-5-vinyloxazolidine-2,4-dione Synonym
- Vinclozolin Synonym
- Ronilan Synonym
- BAS 35202F Synonym
- BAS 35204 Synonym
- BAS 352-04F Synonym
- Ranilan Synonym
- Ornalin Synonym
- Ronilan 50WP Synonym
- (±)-Vinclozolin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.11 g/mol | CAS Common Chemistry |
| 286.11400000000003 g/mol | RDKit | |
| 286.114 g/mol | RDKit | |
| 286.108 g/mol | chempirical lib | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.51 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vinclozolin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=C)(C(=O)N1C=2C=C(Cl)C=C(Cl)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSCWZHGZWWDELK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Vinclozolin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 3.4213000000000013 | RDKit |
| 3.4213 | RDKit | |
| Molar Refractivity | 69.03100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 284.995948508 g/mol | RDKit |
| Boiling Point | 131 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 286.11 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
