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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
Names and Synonyms:
Boscalid
3-Pyridinecarboxamide, 2-chloro-N-(4′-chloro[1,1′-biphenyl]-2-yl)-
2-Chloro-N-(4′-chloro[1,1′-biphenyl]-2-yl)-3-pyridinecarboxamide
Boscalid
Nicobifen
BAS 510F
Filan
Cantus
Endura
F 510
2-Chloro-N-(4′-chlorobiphenyl-2-yl)nicotinamide
Emerald (fungicide)
Emerald
2-Chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
Identifiers:
SMILES:
OC(=Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
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)
Key Properties
Melting Point
143 °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 | 343.21 g/mol | CAS Common Chemistry |
| 343.21299999999997 g/mol | RDKit | |
| 342.032668364 g/mol | RDKit | |
| 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 |
| LogP | 5.691700000000003 | RDKit |
| Molar Refractivity | 94.96080000000003 | RDKit |
