Tris(2-chloropropyl) phosphate
Basic information
- CAS
6145-73-9- Standard SMILES
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl- InChIKey
GTRSAMFYSUBAGN-UHFFFAOYSA-N- Molecular formula
- C9H18Cl3O4P
- Average molar mass
- 327.6 g/mol
- Monoisotopic mass
- 326.000829
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- Tris(2-chloropropyl) phosphate
- IUPAC
- tris(2-chloropropyl) phosphate
- English name
- Tris(2-chloropropyl) phosphate
- Molecular formula
- C9H18Cl3O4P
- Molecular weight
- 327.56
Names & synonyms
Tris(2-chloropropyl) phosphate6145-73-9Fyrol pcf1-Propanol, 2-chloro-, phosphate (3:1)Tris(2-chloropropyl)phosphateDTXSID3027615Tris(beta-chloropropyl) phosphateNSC-524664N90B627VHYDTXCID2076151-Propanol, 2-chloro-, 1,1',1''-phosphateRefChem:900191
Show more names
TMCPPFire retardant TCPPTcpp phosphate triesterTRIS(2-CHLORO-1-PROPYL)PHOSPHATEtris(b-Chloropropyl)phosphate 99%Phosphoric acid tris(2-chloropropyl) ester
228-150-4tri(2-chloropropyl) phosphate1-[bis(2-chloropropoxy)phosphoryloxy]-2-chloro-propaneAP 33EINECS 228-150-4NSC 5246642-Chloro-1-propanol phosphate (3:1)UNII-N90B627VHY
Database identifiers
- CAS
6145-73-9- PubChem CID
- 22522
- DTXSID
DTXSID3027615- ChEMBL
CHEMBL3182409- UNII
- N90B627VHY
- EC Number
- 228-150-4
- Nikkaji
- J227.331D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 216
Experimental & physicochemical properties
Chemical ClassesOrganophosphate
Collision Cross Section171.4 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3027615]
Physicochemical properties
- Boiling point
- 358.5 · 358.5±22.0 °C(Predicted)
- Density
- 1.294 g/cm3 · 1.294 g/cm3
- Henry's Law Constant
- 1.6 · 1.6×102 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
- InChIKey
- GTRSAMFYSUBAGN-UHFFFAOYSA-N
- SMILES
- P(=O)(OCC(Cl)C)(OCC(Cl)C)OCC(Cl)C
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 90 B627VHY · N90B627VHY
- EPA Substance Registry System
- 1 · 1-Propanol, 2-chloro-, phosphate (3:1) (6145-73-9)
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 100% (37 of 37) of all reports.
Not Classified
Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 1-Propanol, 2-chloro-, 1,1â²,1â²â²-phosphate
Other Safety InformationPEC / SN / Other assessments - Trisphosphates: Health and Environment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Propanol, 2-chloro-, 1,1',1''-phosphate: ACTIVE
Applications
UsesTris(2-chloropropyl) Phosphate, is a human urinary organophosphate flame retardant metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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