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Fenarimol
CAS: 60168-88-9 | C17H12Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60168-88-9
Molecular Formula:
C17H12Cl2N2O
Molecular Mass:
331.20 g/mol
Names and Synonyms:
Fenarimol
5-Pyrimidinemethanol, α-(2-chlorophenyl)-α-(4-chlorophenyl)-
α-(2-Chlorophenyl)-α-(4-chlorophenyl)-5-pyrimidinemethanol
Fenarimol
EL 222
Rubigan
Fenari
Rubigan SC
(±)-Fenarimol
Identifiers:
SMILES:
OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
InChI:
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
Key Properties
Melting Point
118 °C
CAS Common Chemistry
Density
1.40 g/cm³
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 | 331.20 g/mol | CAS Common Chemistry |
| 331.202 g/mol | RDKit | |
| 330.032668364 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fenarimol | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)(C=2C=NC=NC2)C=3C=CC=CC3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H | CAS Common Chemistry |
| InChI Key | InChIKey=NHOWDZOIZKMVAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | Fenarimol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 4.0676000000000005 | RDKit |
| Molar Refractivity | 87.03680000000001 | RDKit |
