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Molecule
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
Identifiers
CAS Registry Number
13067-93-1
SMILES
CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
InChI Key
LRNJHZNPJSPMGK-UHFFFAOYSA-N
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
Names and Synonyms
- Cyanofenphos Common Name
- Phosphonothioic acid, P-phenyl-, O-(4-cyanophenyl) O-ethyl ester Synonym
- Phosphonothioic acid, phenyl-, O-ethyl ester, O-ester with p-hydroxybenzonitrile Synonym
- Phosphonothioic acid, phenyl-, O-(4-cyanophenyl) O-ethyl ester Synonym
- Phosphonothioic acid, phenyl-, O-p-cyanophenyl O-ethyl ester Synonym
- S 4087 Synonym
- Monsanto CP-19699 Synonym
- Surecide Synonym
- B 10094 Synonym
- CP 19699 Synonym
- Cyanophenphos Synonym
- CYP Synonym
- O-Ethyl O-(4-cyanophenyl) phenylphosphonothioate Synonym
- Cyanofenphos Synonym
- OMS 870 Synonym
- Surazon Synonym
- SUD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.32 g/mol | CAS Common Chemistry |
| 303.32300000000004 g/mol | RDKit | |
| 303.323 g/mol | RDKit | |
| 303.316 g/mol | chempirical lib | |
| 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 |
| 3.6086 | RDKit | |
| Molar Refractivity | 83.77200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 303.04828631799995 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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20
0 ppm
| 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 = 303.32 g/mol. Edit any field — others recompute live.
