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Phoxim
CAS: 14816-18-3 | C12H15N2O3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14816-18-3
Molecular Formula:
C12H15N2O3PS
Molecular Mass:
298.30 g/mol
Names and Synonyms:
Phoxim
Phosphorothioic acid, O-[(cyanophenylmethylene)azanyl] O,O-diethyl ester
Glyoxylonitrile, phenyl-, oxime O,O-diethyl phosphorothioate
3,5-Dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 4-ethoxy-7-phenyl-, 4-sulfide
Phosphorothioic acid, O,O-diethyl ester, O-[(α-cyanobenzylidene)amino] deriv.
BAY 77488
Bayer 77488
Phenylglyoxylonitrile oxime O,O-diethyl phosphorothioate
B 77488
Phoxim
Baythion
Benzoyl cyanide O-(diethoxyphosphinothioyl)oxime
Valexon
Volaton
BAY 5621
Bayer 5621
O,O-Diethyl O-(α-cyanobenzylideneamino) phosphorothioate
Folaton
Volaton bjdse 20
Tomiguard PE 50
Basileum SI
Basileum SI 84EC
Xylasan VL
Basileum SI 84
Sebacil
Toyothion
Jiubaojing
Identifiers:
SMILES:
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
InChI:
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
Key Properties
Boiling Point
102 °C
CAS Common Chemistry
Melting Point
6.1 °C
CAS Common Chemistry
Density
1.76 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 | 298.30 g/mol | CAS Common Chemistry |
| 298.304 g/mol | RDKit | |
| 298.05409997 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.76 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phoxim | CAS Common Chemistry |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(=NOP(=S)(OCC)OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATROHALUCMTWTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.1 °C | CAS Common Chemistry |
| Name | Phoxim | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.839999999999996 Ų | RDKit |
| LogP | 3.2283800000000014 | RDKit |
| Molar Refractivity | 77.21400000000004 | RDKit |
