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Chlorofos
CAS: 52-68-6 | C4H8Cl3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-68-6
Molecular Formula:
C4H8Cl3O4P
Molecular Weight:
257.437 g/mol
Names and Synonyms:
Chlorofos
Vulcano 420
Bayer Advanced 24hr Grub control
Dibaichong
O,O-Dimethyl O-(1-hydroxy-2,2,2-trichloroethyl) phosphonate
Promem
NSC 8923
Dipterex 500
1-Hydroxy-2,2,2-trichloroethylphosphonate-O,O-dimethyl ester
BAY-a 9826
Dipterex WP 80
(±)-Trichlorfon
BAY-L 1359
Ditriphon 50
Onefon
Dipterex SL
Proxol
Dioxaphos
Danex
Chlorak
Satox 20WSC
Depthon
Aerol 1 (pesticide)
Dimetox
Hypodermacid
DEP (pesticide)
Ricifon
Diptevur
Masoten
Volfartol
Mazoten
Dimethyl 1-hydroxy-2,2,2-trichloroethylphosphonate
Loisol
DETF
Dipterex 50
Chloroftalm
Sotipox
Trichlorphon FN
Fliegenteller
Combot
Anthon
Ritsifon
Chlorophthalm
Votexit
Chloroxyphos
Dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate
Flibol E
Polfoschlor
O,O-Dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate
WEC 50
Foschlor R 50
Foschlor R
DEP
Foschlor
Ditrifon
Chlorofos
Wotexit
Tugon
Trichlorphon
Trichlorfon
Soldep
Phoschlor
Neguvon
Metriphonate
Metrifonate
Methyl chlorophos
Forotox
Dyvon
Dyrex
Dylox
Dipterex
O,O-Dimethyl-1-oxy-2,2,2-trichloroethyl phosphonate
O,O-Dimethyl (1-hydroxy-2,2,2-trichloroethyl)phosphonate
Chlorophos
Agroforotox
ENT 19,763
Phosphonic acid, (2,2,2-trichloro-1-hydroxyethyl)-, dimethyl ester
Phosphonic acid, P-(2,2,2-trichloro-1-hydroxyethyl)-, dimethyl ester
Identifiers:
SMILES:
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 257.44 g/mol | Legacy Database |
| density | 1.73 g/cm³ | Legacy Database |
| cas-boiling-point | 100 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=P(OC)(OC)C(O)C(Cl)(Cl)Cl None | Legacy Database |
| cas-density | 1.73 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NFACJZMKEDPNKN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 83-84 °C None | Legacy Database |
| cas-name | Chlorofos None | Legacy Database |
| LogP | 2.1609000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 257.437 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 255.92257840599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 12 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.92130000000002 | RDKit |
