tris[2-chloro(2H4)ethyl] phosphate

• ChemBase ID: 136421
• Molecular Formular: C6H12Cl3O4P
• Molecular Mass: 285.489841
• Monoisotopic Mass: 283.95387853
• SMILES: C(CCl)OP(=O)(OCCCl)OCCCl
• Canonical SMILES: ClCCOP(=O)(OCCCl)OCCCl
• InChI: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
• InChIKey: HQUQLFOMPYWACS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[2-chloro(^2H₄)ethyl] phosphate
• IUPAC Traditional name: tris[2-chloro(^2H₄)ethyl] phosphate
• Synonyms: Tris(2-chloroethyl)phosphate-d12; 2-Chloroethanol-d12 Phosphate; 3CF-d12; Amgard TCEP-d12; CLP-d12; Celluflex CEF-d12; Disflamoll TCA-d12; Fyrol CEF-d12; Fyrol CF-d12; Genomoll P-d12; NSC 3213-d12; Niax 3CF-d12; Tri(chloroethyl)phosphate-d12; Tri(β-chloroethyl)phosphate-d12; Tris(2-chloroethyl)orthophosphate-d12; Tri(2-chloroethyl)phosphate-d12; Tris(β-chloroethyl)phosphate-d12; Tris(2-chloroethyl)phosphate-d12

Database IDs

• MDL Number: MFCD20257118
• PubChem SID: 162230691
• PubChem CID: 71309797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1072478
• LogD (pH = 7.4): 2.1072478
• Log P: 2.1072478
• Molar Refractivity: 56.1287 cm^3
• Polarizability: 23.046373 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 192 °C/10 mmHg(lit.)
• Density: 1.448 g/mL at 25 °C
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 60-22-40-51/53
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H351-H360-H411
• GHS Precautionary statements: P201-P273-P281-P308 + P313
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 297.32 by atom % calculation
• Linear Formula: (ClCD2CD2O)3P(O)

DETAILS

Sigma Aldrich - 694290

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - T875502

Labelled Tris(2-chloroethyl)phosphate (T875500). A human urinary organophosphate flame retardant metabolite.

REFERENCES

• Tilson, H., et al.: Toxicol. Appl. Pharmacol., 106, 254 (1990)
• Saboori, A., et al.: J. Biol .Chem., 265, 19792 (1990)
• Latendresse, J., et al.: Toxicol. Pathol., 22, 341 (1990)