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Crotoxyphos
CAS: 7700-17-6 | C14H19O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7700-17-6
Molecular Formula:
C14H19O6P
Molecular Mass:
314.27 g/mol
Names and Synonyms:
Crotoxyphos
2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)-
Crotonic acid, 3-hydroxy-, α-methylbenzyl ester, dimethyl phosphate, (E)-
2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (E)-
Ciodrin
SD 4294
Crotoxyphos
3-Hydroxycrotonic acid α-methylbenzyl ester dimethyl phosphate
O,O-Dimethyl O-[1-methyl-2-(1-phenylcarbethoxy)vinyl] phosphate
Dimethyl 2-(α-methylbenzyloxycarbonyl)-1-methylvinyl phosphate
Cyodrin
Volfazol
Pantozol 1
trans-Crotoxyphos
Crotoxyfos
Identifiers:
SMILES:
COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1
InChI:
InChI=1/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+
Key Properties
Boiling Point
135 °C @ Press: 0.03 Torr
CAS Common Chemistry
Density
1.19 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 | 314.27 g/mol | CAS Common Chemistry |
| 314.274 g/mol | RDKit | |
| 314.09192495800005 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 135 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C)C=C(OP(=O)(OC)OC)C | CAS Common Chemistry |
| InChI | InChI=1/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=XXXSILNSXNPGKG-ZHACJKMWNA-N | CAS Common Chemistry |
| Name | Crotoxyphos | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 3.6121000000000025 | RDKit |
| Molar Refractivity | 77.41550000000004 | RDKit |
