tris(2-chloroethyl) phosphate

• ChemBase ID: 111417
• Molecular Formular: C6H12Cl3O4P
• Molecular Mass: 285.489841
• Monoisotopic Mass: 283.95387853
• SMILES: ClCCOP(=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-chloroethyl) phosphate
• IUPAC Traditional name: tris(2-chloroethyl)phosphate
• Synonyms: TRI-2-CHLOROETHYL PHOSPHATE; Fyrol CF; Genomoll P; NSC 3213; Niax 3CF; Tri(chloroethyl) Phosphate; Tri(β-chloroethyl)phosphate; Tris(2-chloroethyl)orthophosphate; Tri(2-chloroethyl)phosphate; Tris(β-chloroethyl)phosphate; Tris(2-chloroethyl)phosphate; 2-Chloroethanol Phosphate; 3CF; Amgard TCEP; CLP; Celluflex CEF; Disflamoll TCA; Fyrol CEF; tris(2-chloroethyl) phosphate; Tris(2-chloroethyl) phosphate; 磷酸三(2-氯乙基)酯

Database IDs

• CAS Number: 115-96-8
• EC Number: 204-118-5
• MDL Number: MFCD00000967
• PubChem SID: 24847295; 162103312
• PubChem CID: 8295

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: 23.058477 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Oil
• Boiling Point: 192 °C/10 mmHg(lit.)
• Flash Point: 232 °C; 449.6 °F
• Density: 1.39 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Vapor Pressure: <10 mmHg ( 25 °C)
• Hydrophobicity(logP): 0.474

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: KK2450000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-40-51/53; R:22-40-51/53
• Safety Statements: 36/37-61; S:61-36/37
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H351-H360-H411
• GHS Precautionary statements: P201-P273-P281-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: (ClCH2CH2O)3P(O)

DETAILS

MP Biomedicals - 05219095

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 119660

Packaging
25 g in glass bottle

Toronto Research Chemicals - 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)