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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.

External Resources

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

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