Back to Search
Molecule
Cyanophos
CAS: 2636-26-2 · C9H10NO3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2636-26-2
- Molecular Formula
- C9H10NO3PS
- Molecular Mass
- 243.22 g/mol
Identifiers
CAS Registry Number
2636-26-2
SMILES
COP(=S)(OC)Oc1ccc(C#N)cc1
InChI Key
SCKHCCSZFPSHGR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
Names and Synonyms
- Cyanophos Synonym
- Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester Synonym
- Phosphorothioic acid, O,O-dimethyl ester, O-ester with p-hydroxybenzonitrile Synonym
- Phosphorothioic acid, O-p-cyanophenyl O,O-dimethyl ester Synonym
- S 4084 Synonym
- BAY 34727 Synonym
- Cyanox Synonym
- O,O-Dimethyl O-(4-cyanophenyl) phosphorothioate Synonym
- O,O-Dimethyl O-(p-cyanophenyl) phosphorothioate Synonym
- Sumitomo S 4084 Synonym
- Cyanophos Synonym
- Ciafos Synonym
- CYAP Synonym
- Cyanofos Synonym
- Falcolan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.22 g/mol | CAS Common Chemistry |
| 243.224 g/mol | RDKit | |
| 243.217 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanophos | CAS Common Chemistry |
| Boiling Point | 119-120 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(OP(=S)(OC)OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCKHCCSZFPSHGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14-15 °C | CAS Common Chemistry |
| Name | Cyanophos | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.480000000000004 Ų | RDKit |
| 51.48 Ų | RDKit | |
| LogP | 2.4543800000000005 | RDKit |
| 2.4544 | RDKit | |
| Molar Refractivity | 60.08800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 243.01190081 g/mol | RDKit |
| Density | 1.255-1.265 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 243.22 g/mol. Edit any field — others recompute live.
