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Molecule
Phoxim
CAS: 14816-18-3 · C12H15N2O3PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14816-18-3
- Molecular Formula
- C12H15N2O3PS
- Molecular Mass
- 298.30 g/mol
Identifiers
CAS Registry Number
14816-18-3
SMILES
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
InChI Key
ATROHALUCMTWTB-UHFFFAOYSA-N
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
Names and Synonyms
- Phoxim Common Name
- Phosphorothioic acid, O-[(cyanophenylmethylene)azanyl] O,O-diethyl ester Synonym
- Glyoxylonitrile, phenyl-, oxime O,O-diethyl phosphorothioate Synonym
- 3,5-Dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 4-ethoxy-7-phenyl-, 4-sulfide Synonym
- Phosphorothioic acid, O,O-diethyl ester, O-[(α-cyanobenzylidene)amino] deriv. Synonym
- BAY 77488 Synonym
- Bayer 77488 Synonym
- Phenylglyoxylonitrile oxime O,O-diethyl phosphorothioate Synonym
- B 77488 Synonym
- Phoxim Synonym
- Baythion Synonym
- Benzoyl cyanide O-(diethoxyphosphinothioyl)oxime Synonym
- Valexon Synonym
- Volaton Synonym
- BAY 5621 Synonym
- Bayer 5621 Synonym
- O,O-Diethyl O-(α-cyanobenzylideneamino) phosphorothioate Synonym
- Folaton Synonym
- Volaton bjdse 20 Synonym
- Tomiguard PE 50 Synonym
- Basileum SI Synonym
- Basileum SI 84EC Synonym
- Xylasan VL Synonym
- Basileum SI 84 Synonym
- Sebacil Synonym
- Toyothion Synonym
- Jiubaojing Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.304 g/mol | RDKit | |
| 298.297 g/mol | chempirical lib | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.76 g/cm3 @ 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 |
| 63.84 Ų | RDKit | |
| LogP | 3.2283800000000014 | RDKit |
| 3.2284 | RDKit | |
| Molar Refractivity | 77.21400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 298.05409997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 298.30 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
