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Substance Name: Isocyanic acid, p-isopropenyl-alpha,alpha-dimethylbenzyl ester
RN: 2889-58-9
InChIKey: JRLLJITWABKEKE-UHFFFAOYSA-N

Molecular Formula

  • C13-H15-N-O

Molecular Weight

  • 201.268
 
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Names and Synonyms

Synonyms

  • 1-(1-Isocyanato-1-methylethyl)-4-(1-methylethenyl)benzene
  • alpha,alpha-Dimethyl-para-isopropenyl benzyl isocyanate
  • Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
  • BRN 2642784
  • p-TMI

Systematic Names

  • Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
  • Isocyanic acid, p-isopropenyl-alpha,alpha-dimethylbenzyl ester

Registry Numbers

CAS Registry Number

  • 2889-58-9

System Generated Number

  • 0002889589

Structure Descriptors

InChI

1S/C13H15NO/c1-10(2)11-5-7-12(8-6-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3

InChIKey

JRLLJITWABKEKE-UHFFFAOYSA-N

Smiles

c1(C(N=C=O)(C)C)ccc(C(C)=C)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD skin > 2gm/kg (2000mg/kg)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 159, 1992.
rat LD50 oral 4400mg/kg (4400mg/kg)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 159, 1992.
rat LD50 oral 4400mg/kg (4400mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 159, 1992.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 4.810 (none)   EST
Water Solubility 3.330 mg/L 25 EST
Vapor Pressure 0.00467 mm Hg 25 EXP
Henry's Law Constant 1.06E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.59E-11 cm3/molecule-sec 25 EST

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