Product Name

  • Name

    1-diphenoxyphosphoryloxy-4-tert-butyl-benzene

  • EINECS
  • CAS No. 981-40-8
  • Article Data5
  • CAS DataBase
  • Density
  • Solubility
  • Melting Point
  • Formula C22H23 O4 P
  • Boiling Point 261oC at 6 mm Hg
  • Molecular Weight 382.396
  • Flash Point
  • Transport Information
  • Appearance
  • Safety A poison by intravenous route. Low toxicity by ingestion and skin contact. When heated to decomposition it emits toxic vapors of POx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 981-40-8 (1-diphenoxyphosphoryloxy-4-tert-butyl-benzene)
  • Hazard Symbols
  • Synonyms Phosphoricacid, p-tert-butylphenyl diphenyl ester (6CI,7CI,8CI); Phenol, p-tert-butyl-,diphenyl phosphate (8CI); Diphenyl 4-tert-butylphenyl phosphate; Diphenylp-tert-butylphenyl phosphate; GZhFK; NSC 2885; p-t-Butylphenyl diphenylphosphate; p-tert-Butylphenyl diphenyl phosphate
  • PSA 73.03000
  • LogP 6.49220

p-tert-Butylphenyl diphenylphosphate Chemical Properties

Molecule structure of p-tert-Butylphenyl diphenylphosphate (CAS NO.981-40-8):

IUPAC Name: (4-tert-Butylphenyl) diphenyl phosphate 
Molecular Weight: 382.389381 g/mol
Molecular Formula: C22H23O4P 
Density: 1.178 g/cm3 
Boiling Point: 433.1 °C at 760 mmHg 
Flash Point: 229.1 °C
Index of Refraction: 1.567
Molar Refractivity: 106.05 cm3
Molar Volume: 324.5 cm3
Polarizability: 42.04×10-24 cm3
Surface Tension: 42.4 dyne/cm 
Enthalpy of Vaporization: 66.24 kJ/mol
Vapour Pressure: 2.66E-07 mmHg at 25 °C
XLogP3: 6.3
H-Bond Acceptor: 4
Rotatable Bond Count: 7
Exact Mass: 382.133396
MonoIsotopic Mass: 382.133396
Topological Polar Surface Area: 44.8
Heavy Atom Count: 27
Complexity: 457
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
InChI: InChI=1S/C22H23O4P/c1-22(2,3)18-14-16-21(17-15-18)26-27(23,24-19-10-6-4-7-11-19)25-20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKey: ULGAVXUJJBOWOD-UHFFFAOYSA-N

p-tert-Butylphenyl diphenylphosphate Toxicity Data With Reference

1.    

orl-rat LD50:>15,800 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 41 (1977),291.
2.    

ivn-mus LDLo:100 mg/kg

     CBCCT*    “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 5 (1953),140.
3.    

skn-rbt LD50:>7900 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 41 (1977),291.
4.    

orl-ckn LD50:>10 g/kg

     TXAPA9    Toxicology and Applied Pharmacology. 41 (1977),291.

p-tert-Butylphenyl diphenylphosphate Safety Profile

A poison by intravenous route. Low toxicity by ingestion and skin contact. When heated to decomposition it emits toxic vapors of POx.

p-tert-Butylphenyl diphenylphosphate Specification

 p-tert-Butylphenyl diphenylphosphate (CAS NO.981-40-8) is also named as 4-06-00-03309 (Beilstein Handbook Reference) ; AI3-18184 ; BRN 3436583 ; Diphenyl p-tert-butylphenyl phosphate ; NSC 2885 ; p-tert-Butylphenyl diphenyl phosphate ; Phosphoric acid, (p-tert-butylphenyl) diphenyl ester ; Phosphoric acid, 4-(1,1-dimethylethyl)phenyl diphenyl ester . p-tert-Butylphenyl diphenylphosphate (CAS NO.981-40-8) is highly toxic. It will produce toxic phosphorus oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.

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