Basic information
- Standard SMILES
O=P(O)(Oc1ccccc1)Oc1ccccc1- InChIKey
ASMQGLCHMVWBQR-UHFFFAOYSA-N- Molecular formula
- C12H11O4P
- Average molar mass
- 250.19 g/mol
- Monoisotopic mass
- 250.03949583
Names & identifiers
- Preferred name
- Phosphoric acid, diphenyl ester
- IUPAC
- diphenyl hydrogen phosphate
- English name
- Diphenyl phosphate
- Molecular formula
- C12H11O4P
- Molecular weight
- 250.19
Names & synonyms
Show more names
Database identifiers
- CAS
53396-64-8、838-85-7- PubChem CID
- 13282
- DTXSID
DTXSID1048207- ChEMBL
CHEMBL3186576- ChEBI
CHEBI:166468- UNII
- PR9H42V2X6
- EC Number
- 212-657-2
- Nikkaji
- J32.756E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 246
Experimental & physicochemical properties
Collision Cross Section
153.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1048207];156.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1048207]
164.38 Ų [M+Na]+;152.82 Ų [M-H]-;157.41 Ų [M+H]+
Physicochemical properties
- Melting point
- 62 · 62-66 °C (lit.)
- Boiling point
- 280 °C · 280°C
- Density
- 0 · 0,76 g/cm3
- refractive index
- 1.625 · 1.6250
- Flash point
- 4 °C · 4°C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 1.12 · 1.12±0.50(Predicted)
- color
- White
- Water Solubility
- Soluble in benzene. Insoluble in water.
- BRN
- 1379164 · 1379164
- InChI
- 1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
- InChIKey
- ASMQGLCHMVWBQR-UHFFFAOYSA-N
- SMILES
- OP(=O)(Oc1ccccc1)Oc2ccccc2
- CAS DataBase Reference
- 838 · 838-85-7(CAS DataBase Reference)
- EPA Substance Registry System
- Diphenyl phosphate (838-85-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 5470000 · TC5470000
- TSCA
- TSCA listed
- HS Code
- 29190090 · 29190090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 42.2% (27 of 64) of reports.
Danger
H314 (54.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (28.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 64 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 27 of 64 reports by companies.;There are 5 notifications provided by 37 of 64 reports by companies with hazard statement code(s).;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: Phosphoric acid, diphenyl ester
Hazard Traits - Neurotoxicity; Reproductive Toxicity;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Phosphoric acid, diphenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, diphenyl 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, diphenyl 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.
Regulatory information
Regulatory Information
Chemical: Phosphoric acid, diphenyl ester
Hazard Traits - Neurotoxicity; Reproductive Toxicity;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Phosphoric acid, diphenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, diphenyl 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, diphenyl 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.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TC5470000
- hs_code
- 29190090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Paint and Coating Manufacturing
Phosphoric acid, diphenyl ester: ACTIVE
Applications
UsesDiphenyl phosphate can be used as an organic catalyst for the ring-opening polymerization (ROP) of renewable 5-alkyl δ-lactones. In combination with zinc iodide, it forms a novel initiating system for the living cationic polymerization of isobutyl vinyl ether.
Upstream & downstream products
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: Diphenyl phosphate is an aryl phosphate and metabolite of the flame retardant Triphenyl Phosphate and also a metabolite of 2-Ethylhexyl diphenyl phosphate.
Related reactions
Linked notes
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