Dimethyl phosphate
Basic information
- CAS
53396-59-1- Standard SMILES
COP(=O)(O)OC- InChIKey
KKUKTXOBAWVSHC-UHFFFAOYSA-N- Molecular formula
- C2H7O4P
- Average molar mass
- 126.05 g/mol
- Monoisotopic mass
- 126.00819533
Overview
Syrupy pale yellow liquid. (NTP, 1992)
Names & identifiers
- Preferred name
- Dimethyl phosphate
- IUPAC
- dimethyl hydrogen phosphate
- English name
- Dimethyl phosphate
- Molecular formula
- C2H7O4P
- Molecular weight
- 126.05
Names & synonyms
Dimethyl hydrogen phosphate813-78-5DIMETHYL PHOSPHATEDimethylphosphateO,O-Dimethyl phosphatePhosphoric acid, dimethyl esterDTXSID5025150O,O-Dimethyl hydrogen phosphateHI4K2C9UEIDTXCID205150NSC-2676RefChem:134265
Show more names
AURORA KA-1624Dimethyl acid phosphateDimethylphosphate, 98 %Dimethyl methylphosphatePhosphoric acid dimethylDI(METHYL)PHOSPHORIC ACID
212-389-6dimethoxyphosphinic acidMFCD00014887NSC 2676Methyl phosphate ((MeO)2(HO)PO)Phosphoric acid dimethyl esterDimethylhydrogenphosphatedimethyl phosphate, AldrichCPR
Database identifiers
- CAS
53396-59-1、813-78-5- PubChem CID
- 13134
- DTXSID
DTXSID5025150- ChEBI
CHEBI:166474- UNII
- HI4K2C9UEI
- EC Number
- 212-389-6
- Nikkaji
- J3.331F
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 81.7
Experimental & physicochemical properties
Chemical ClassesOrganophosphate diesters (OPDE)
SpringerMaterials PropertiesOptical coefficient
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Density1.335 at 77 °F (NTP, 1992) - Denser than water; will sink
Solubilitygreater than or equal to 100 mg/mL at 70 °F (NTP, 1992)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point342 to 349 °F at 760 mmHg (decomposes) (NTP, 1992)
Physical Description
Syrupy pale yellow liquid. (NTP, 1992)
Liquid
Collision Cross Section120.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5025150]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 146) of reports.
Danger
H302+H312 (97.9%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 146 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Phosphoric acid, dimethyl ester
Hazard Traits - Hazard Trait Undefined
Phosphoric acid, dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, dimethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Phosphoric acid, dimethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
DOT LabelCorrosive
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 90,589 lb
Consumer UsesSurfactant (surface active agent)
Industry UsesNot Known or Reasonably Ascertainable
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
Petroleum Lubricating Oil and Grease Manufacturing
Phosphoric acid, dimethyl ester: ACTIVE
Applications
UsesDimethyl Phosphate is used to mimic and model the properties of the phosphate group, a structural fragment of nucleic acids and phospholipids.
General DescriptionSyrupy pale yellow liquid.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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