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Molecule
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
Identifiers
CAS Registry Number
7700-17-6
SMILES
COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1
InChI Key
XXXSILNSXNPGKG-ZHACJKMWNA-N
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+
Names and Synonyms
- Crotoxyphos Synonym
- 2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)- Synonym
- Crotonic acid, 3-hydroxy-, α-methylbenzyl ester, dimethyl phosphate, (E)- Synonym
- 2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (E)- Synonym
- Ciodrin Synonym
- SD 4294 Synonym
- Crotoxyphos Synonym
- 3-Hydroxycrotonic acid α-methylbenzyl ester dimethyl phosphate Synonym
- O,O-Dimethyl O-[1-methyl-2-(1-phenylcarbethoxy)vinyl] phosphate Synonym
- Dimethyl 2-(α-methylbenzyloxycarbonyl)-1-methylvinyl phosphate Synonym
- Cyodrin Synonym
- Volfazol Synonym
- Pantozol 1 Synonym
- trans-Crotoxyphos Synonym
- Crotoxyfos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.27 g/mol | CAS Common Chemistry |
| 314.274 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 @ 25 °C | 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 |
| 3.6121 | RDKit | |
| Molar Refractivity | 77.41550000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 314.09192495800005 g/mol | RDKit |
| Boiling Point | 135 °C @ 0.03 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 314.27 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
