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Substance Name: Tris(2,6-xylenyl)phosphate
RN: 121-06-2
UNII: R4QU4542WQ
InChIKey: QLORRTLBSJTMSN-UHFFFAOYSA-N

Molecular Formula

  • C24-H27-O4-P

Molecular Weight

  • 410.4473
 
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Names and Synonyms

Name of Substance

  • Tris(2,6-xylenyl)phosphate

Synonyms

  • 2,6-Dimethylphenol phosphate (3:1)
  • 2,6-Xylenol, phosphate (3:1)
  • 2,6-Xylyl phosphate, (C8H9O)3PO
  • 4-06-00-03121 (Beilstein Handbook Reference)
  • AI3-26997
  • BRN 3491836
  • HSDB 3910
  • NSC 15282
  • Phenol, 2,6-dimethyl-, phosphate (3:1)
  • Phosphoric acid, tris(dimethylphenyl) ester
  • Tri(2,6-dimethylphenyl) phosphate
  • Tri(2,6-xylenyl)phosphate
  • Tri-2,6-xylyl phosphate
  • Tris(2,6-dimethylphenyl)phosphate
  • UNII-R4QU4542WQ

Systematic Names

  • 2,6-Xylenol, phosphate (3:1) (8CI)
  • 2,6-Xylyl phosphate (7CI)
  • Phenol, 2,6-dimethyl-, phosphate (3:1)

Registry Numbers

CAS Registry Number

  • 121-06-2

FDA UNII

  • R4QU4542WQ

System Generated Number

  • 0000121062

Structure Descriptors

InChI

1S/C24H27O4P/c1-16-10-7-11-17(2)22(16)26-29(25,27-23-18(3)12-8-13-19(23)4)28-24-20(5)14-9-15-21(24)6/h7-15H,1-6H3

InChIKey

QLORRTLBSJTMSN-UHFFFAOYSA-N

Smiles

Cc1cccc(c1OP(=O)(Oc2c(cccc2C)C)Oc3c(cccc3C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral > 1gm/kg (1000mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 291, 1977.
rabbit LD50 skin > 7900mg/kg (7900mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 291, 1977.
rat LD50 oral > 15800mg/kg (15800mg/kg)   Toxicology and Applied Pharmacology. Vol. 41, Pg. 291, 1977.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 137.8 deg C   EXP
log P (octanol-water) 7.980 (none)   EST
Water Solubility 2.06E-04 mg/L 25 EST
Vapor Pressure 6.40E-09 mm Hg 25 EST
Henry's Law Constant 7.19E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.01E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.