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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
Names and Synonyms:
Cyanophos
Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester
Phosphorothioic acid, O,O-dimethyl ester, O-ester with p-hydroxybenzonitrile
Phosphorothioic acid, O-p-cyanophenyl O,O-dimethyl ester
S 4084
BAY 34727
Cyanox
O,O-Dimethyl O-(4-cyanophenyl) phosphorothioate
O,O-Dimethyl O-(p-cyanophenyl) phosphorothioate
Sumitomo S 4084
Cyanophos
Ciafos
CYAP
Cyanofos
Falcolan
Identifiers:
SMILES:
COP(=S)(OC)Oc1ccc(C#N)cc1
InChI:
InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
Key Properties
Boiling Point
119-120 °C
CAS Common Chemistry
Melting Point
14-15 °C
CAS Common Chemistry
Density
1.255-1.265 g/cm3 @ Temp: 25 °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 | 243.22 g/mol | CAS Common Chemistry |
| 243.224 g/mol | RDKit | |
| 243.01190081 g/mol | RDKit | |
| 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 |
| Density | 1.255-1.265 g/cm3 @ Temp: 25 °C | 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 |
| LogP | 2.4543800000000005 | RDKit |
| Molar Refractivity | 60.08800000000002 | RDKit |
