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Molecule
Boscalid
CAS: 188425-85-6 · C18H12Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 188425-85-6
- Molecular Formula
- C18H12Cl2N2O
- Molecular Mass
- 343.21 g/mol
Identifiers
CAS Registry Number
188425-85-6
SMILES
OC(=Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
InChI Key
WYEMLYFITZORAB-UHFFFAOYSA-N
InChI
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
Names and Synonyms
- Boscalid Common Name
- 3-Pyridinecarboxamide, 2-chloro-N-(4′-chloro[1,1′-biphenyl]-2-yl)- Synonym
- 2-Chloro-N-(4′-chloro[1,1′-biphenyl]-2-yl)-3-pyridinecarboxamide Synonym
- Boscalid Synonym
- Nicobifen Synonym
- BAS 510F Synonym
- Filan Synonym
- Cantus Synonym
- Endura Synonym
- F 510 Synonym
- 2-Chloro-N-(4′-chlorobiphenyl-2-yl)nicotinamide Synonym
- Emerald (fungicide) Synonym
- Emerald Synonym
- 2-Chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.21 g/mol | CAS Common Chemistry |
| 343.21299999999997 g/mol | RDKit | |
| 343.213 g/mol | RDKit | |
| 343.207 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C=2C=CC(Cl)=CC2)C3=CC=CN=C3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Boscalid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 5.691700000000003 | RDKit |
| 5.6917 | RDKit | |
| Molar Refractivity | 94.96080000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 342.032668364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 343.21 g/mol. Edit any field — others recompute live.
