Basic information
- CAS
298-06-6- Standard SMILES
CCOP(=S)(S)OCC- InChIKey
IRDLUHRVLVEUHA-UHFFFAOYSA-N- Molecular formula
- C4H11O2PS2
- Average molar mass
- 186.2 g/mol
- Monoisotopic mass
- 185.99380893
Names & identifiers
- Preferred name
- O,O-Diethyl dithiophosphate
- IUPAC
- diethoxy-sulfanyl-sulfanylidene-lambda5-phosphane
- English name
- Diethylphosphorodithioate
- Molecular formula
- C4H11O2PS2
- Molecular weight
- 186.23
Names & synonyms
298-06-6O,O-Diethyl dithiophosphateO,O-DIETHYL PHOSPHORODITHIOATEO,O-Diethyl thiolothionophosphatePhosphorodithioic acid, O,O-diethyl esterO,O-Diethyl-S-hydrogen phosphorodithioateKyselina O,O-diethyldithiofosforecnaPhosphordithioic acid, O,O-diethyl ester02C5XR639PNSC-171184RefChem:855033206-055-9
Show more names
O,O-Diethyl dithiophosphoric acidDiethyl phosphorodithioic acidEP-1Diethyldithiophosphoric acidDITHIOPHOSPHORIC ACID O,O-DIETHYL ESTERDEPTA
Diethyl dithiophosphatediethylphosphorodithioateO,O'-Diethyl dithiophosphateO,O-Diethyl hydrogen phosphorodithioateDiethyl phosphorodithioateO,O-DiethyldithiophosphateDi-O-ethyl dithiophosphateO,O'-Diethyl hydrogen dithiophosphate
Database identifiers
- CAS
298-06-6、52857-42-8- PubChem CID
- 9274
- DTXSID
DTXSID6027133- ChEMBL
CHEMBL1886492- ChEBI
CHEBI:189749- UNII
- 02C5XR639P
- EC Number
- 206-055-9
- Nikkaji
- J2.033H
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
Vapor Pressure0.05 [mmHg]
Physical DescriptionClear almost colorless liquid; [MSDSonline]
Collision Cross Section134.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1058688]；135.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6027133]
Physicochemical properties
- Melting point
- 0 °C · <0°C
- Boiling point
- 60 °C1 · 60 °C1 mm Hg(lit.)
- Density
- 1.11 g/mL · 1.11 g/mL at 25 °C(lit.)
- vapor pressure
- 60 Pa · 60Pa at 57℃
- refractive index
- 20 · n20/D 1.512(lit.)
- Flash point
- 181 °F · 181 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 330 g/l · 330g/l
- pka
- -0.1 · -0.10±0.34(Predicted)
- form
- Oil
- color
- Pale Gray to Very Dark Brown
- PH
- 0.8 · 0.8 (100g/l, H2O, 20℃)
- biological source
- rabbit
- Water Solubility
- 330 g/L · 330g/L at 25℃
- BRN
- 507407 · 507407
- Stability
- Hygroscopic
- InChI
- 1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)
- InChIKey
- IRDLUHRVLVEUHA-UHFFFAOYSA-N
- SMILES
- CCOP(S)(=S)OCC
- CAS DataBase Reference
- 298 · 298-06-6(CAS DataBase Reference)
- FDA UNII
- 2 C5XR639P · 02C5XR639P
- NIST Chemistry Reference
- Phosphorodithioic acid, o,o'-diethyl ester(298-06-6)
- EPA Substance Registry System
- O,O-Diethyl dithiophosphate (298-06-6)
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302+H332-H314-H400
- Precautionary statements
- 273 · P273-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- T
- Risk Statements
- 23 · 23/24/25-34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 7350000 · TD7350000
- F
- 10 · 10-13-23
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29209090 · 29209090
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- Hazardous Substances Data
- 298 · 298-06-6(Hazardous Substances Data)
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (25.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H302+H332 (71.4%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]；H302 (73.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (26.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (99.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (71.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330 (26.5%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H332 (72.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 147 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Phosphorodithioic acid, O,O-diethyl ester
Status: Active Update: 12-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11749
Phosphorodithioic acid, O,O-diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mutagen, severe eye irritant, and mild skin irritant; Causes somnolence and dyspnea in lethal-dose inhalation studies of rats; [RTECS] Evolves acidic gas on contact with water which can evolve explosive hydrogen gas on contact with metal surfaces; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis and pulmonary edema; [Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 3 (25.9%)；Acute Tox. 4 (73.5%)；Acute Tox. 3 (26.5%)；Skin Corr. 1B (99.3%)；Eye Dam. 1 (71.4%)；Acute Tox. 2 (26.5%)；Acute Tox. 4 (72.8%)
Flammable liquids - Category 4；Acute toxicity (Oral) - Category 4；Acute toxicity (Inhalation: Dusts and mists) - Category 4；Serious eye damage/eye irritation - Category 2A；Specific target organ toxicity - Repeated exposure - Category 2 (testis)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 2
Toxicology
Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
TSCA Test Submissions
The mutagenicity of O,O-diethyl phosphorodithioate was evaluated in Salmonella tester strains TA98, TA100, TA1535, TA1537 and TA1538 (Ames Test), both in the presence and absence of Aroclor-induced rat liver S9 metabolic activation. Based on preliminary toxicity determinations, O,O-diethyl phosphorodithioate, diluted in DMSO, was tested at concentrations up to 5000ug/plate using the plate incorporation technique. O,O-diethyl phosphorodithioate did cause a positive response in tester strains TA1535 and TA100 with and without metabolic activation.
Toxicity DataLC50 (rat) = 1,640 mg/m3/4h
EPA Provisional Peer-Reviewed Toxicity Values
Diethylphosphorodithioate
PDF Document
2012
Regulatory information
Regulatory Information
Chemical: Phosphorodithioic acid, O,O-diethyl ester
Status: Active Update: 12-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/11749
Phosphorodithioic acid, O,O-diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 10-13-23
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TD7350000
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29209090
- risk_code
- 23/24/25-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302+H332-H314-H400
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P273-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- Hazardous Substances Data
- 298-06-6(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
UsesUsed in the synthesis of the pesticide Terbufos; [Ullmann]
General Manufacturing InformationPhosphorodithioic acid, O,O-diethyl ester: ACTIVE
Applications
UsesDiethylphosphorodithioate is an important pesticide intermediate, which can be used for the preparation of organophosphorus pesticides such as phorate, terbution, phosphine, etc.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Diethyl dithiophosphate is an organic thiophosphate.
Related reactions
26 records
Compound notes
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