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Cyanofenphos
CAS: 13067-93-1 | C15H14NO2PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13067-93-1
Molecular Formula:
C15H14NO2PS
Molecular Mass:
303.32 g/mol
Names and Synonyms:
Cyanofenphos
Phosphonothioic acid, P-phenyl-, O-(4-cyanophenyl) O-ethyl ester
Phosphonothioic acid, phenyl-, O-ethyl ester, O-ester with p-hydroxybenzonitrile
Phosphonothioic acid, phenyl-, O-(4-cyanophenyl) O-ethyl ester
Phosphonothioic acid, phenyl-, O-p-cyanophenyl O-ethyl ester
S 4087
Monsanto CP-19699
Surecide
B 10094
CP 19699
Cyanophenphos
CYP
O-Ethyl O-(4-cyanophenyl) phenylphosphonothioate
Cyanofenphos
OMS 870
Surazon
SUD
Identifiers:
SMILES:
CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
InChI:
InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3
Key Properties
Melting Point
83 °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 | 303.32 g/mol | CAS Common Chemistry |
| 303.32300000000004 g/mol | RDKit | |
| 303.04828631799995 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OP(=S)(OCC)C=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14NO2PS/c1-2-17-19(20,15-6-4-3-5-7-15)18-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRNJHZNPJSPMGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | Cyanofenphos | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 3.6085800000000017 | RDKit |
| Molar Refractivity | 83.77200000000003 | RDKit |
