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Substance Name: Ethyl p-methylbenzenesulfonate
RN: 80-40-0
UNII: 2160N0YURF
InChIKey: VRZVPALEJCLXPR-UHFFFAOYSA-N

Classification Codes

  • Mutation Data
  • Tumor Data

Molecular Formula

  • C9-H12-O3-S

Molecular Weight

  • 200.2568
 
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Names and Synonyms

Name of Substance

  • Ethyl p-methylbenzenesulfonate

Synonyms

  • 4-11-00-00248 (Beilstein Handbook Reference)
  • AI3-08004
  • Benzenesulfonic acid, 4-methyl-, ethyl ester
  • BRN 0611213
  • CCRIS 1028
  • EINECS 201-276-7
  • Ethyl p-methyl benzenesulfonate
  • Ethyl p-methylbenzenesulfonate
  • Ethyl p-toluenesulfonate
  • Ethyl p-tosylate
  • Ethyl p-TS
  • Ethyl PTS
  • Ethyl tosylate
  • Ethyl-p-toluenesulfonate
  • Ethylester kyseliny p-toluensulfonove
  • Ethylester kyseliny p-toluensulfonove [Czech]
  • HSDB 5235
  • NSC 8887
  • p-Toluenesulfonic acid, ethyl ester
  • p-Toluolsulfonsaeure aethyl ester
  • p-Toluolsulfonsaeure aethyl ester [German]
  • UNII-2160N0YURF

Systematic Names

  • Benzenesulfonic acid, 4-methyl-, ethyl ester
  • Ethyl p-toluenesulfonate
  • Ethyl toluene-4-sulphonate
  • p-Toluenesulfonic acid, ethyl ester

Registry Numbers

CAS Registry Number

  • 80-40-0

FDA UNII

  • 2160N0YURF

Other Registry Number

  • 1195611-43-8

System Generated Number

  • 0000080400

Structure Descriptors

InChI

1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

InChIKey

VRZVPALEJCLXPR-UHFFFAOYSA-N

Smiles

c1(S(OCC)(=O)=O)ccc(C)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   JNCI, Journal of the National Cancer Institute. Vol. 62, Pg. 911, 1979.
rat LD50 subcutaneous 500mg/kg (500mg/kg)   Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 34.5 deg C   EXP
log P (octanol-water) 1.81 (none)   EXP
Water Solubility 1240 mg/L 25 EST
Vapor Pressure 2.41E-04 mm Hg 25 EST
Henry's Law Constant 1.18E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.05E-12 cm3/molecule-sec 25 EST

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