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Substance Name: 2-Methyl-5-nitrobenzenesulfonic acid
RN: 121-03-9
UNII: JBO1Z0PMOH
InChIKey: ZDTXQHVBLWYPHS-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C7-H7-N-O5-S

Molecular Weight

  • 217.2003
 
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Names and Synonyms

Name of Substance

  • 2-Methyl-5-nitrobenzenesulfonic acid
  • 4-Nitrotoluene-2-sulfonic acid

Synonyms

  • 2-Methyl-5-nitrobenzenesulfonic acid
  • 2-Toluenesulfonic acid, 5-nitro
  • 3-11-00-00173 (Beilstein Handbook Reference)
  • 4-Nitro-2-toluenesulfonic acid
  • 5-Nitro-2-methylbenzenesulfonic acid
  • 5-Nitro-o-toluenesulfonic acid
  • Benzenesulfonic acid, 2-methyl-5-nitro-
  • BRN 2216176
  • EC 204-445-3
  • EINECS 204-445-3
  • HSDB 5470
  • Kyselina 4-nitrotoluen-2-sulfonova
  • Kyselina 4-nitrotoluen-2-sulfonova [Czech]
  • NSC 9580
  • o-Toluenesulfonic acid, 5-nitro-
  • p-Nitrotoluene-o-sulfonic acid
  • Pntos
  • UNII-JBO1Z0PMOH

Systematic Names

  • 4-Nitrotoluene-2-sulphonic acid
  • Benzenesulfonic acid, 2-methyl-5-nitro-
  • o-Toluenesulfonic acid, 5-nitro- (8CI)

Superlist Name

  • o-Toluenesulfonic acid, 5-nitro-

Registry Numbers

CAS Registry Number

  • 121-03-9

FDA UNII

  • JBO1Z0PMOH

System Generated Number

  • 0000121039

Structure Descriptors

InChI

1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)

InChIKey

ZDTXQHVBLWYPHS-UHFFFAOYSA-N

Smiles

c1(cc(ccc1C)[N+](=O)[O-])S(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3710mg/kg (3710mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.800 (none)   EST
Water Solubility 6.67E+05 mg/L 23 EXP
Atmospheric OH Rate Constant 4.12E-13 cm3/molecule-sec 25 EST

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