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Substance Name: Sodium 3-nitrobenzenesulfonate
RN: 127-68-4
UNII: 1F11SXJ4C6
InChIKey: LJRGBERXYNQPJI-UHFFFAOYSA-M

Classification Codes

  • Skin / Eye Irritant
  • TSCA Flag T (Subject to the Final TSCA Section 4 Test Rule)

Molecular Formulas

  • C6-H4-N-O5-S.Na
  • C6-H5-N-O5-S.Na

Molecular Weight

  • 225.1556
 
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Names and Synonyms

Name of Substance

  • 3-Nitrobenzenesulfonic acid, sodium salt
  • Benzenesulfonic acid, 3-nitro-, sodium salt
  • Sodium 3-nitrobenzenesulfonate
  • Sodium m-nitrobenzenesulfonate

Synonyms

  • Benzenesulfonic acid, 3-nitro-, sodium salt
  • Benzenesulfonic acid, m-nitro-, sodium salt
  • EC 204-857-3
  • EINECS 204-857-3
  • HSDB 5614
  • Ludigol
  • Ludigol F,60
  • m-Nitrobenzenesulfonic acid sodium salt
  • Nacan
  • Nitrobenzen-m-sulfonan sodny
  • Nitrobenzen-m-sulfonan sodny [Czech]
  • Nitrol S
  • NSC 9795
  • Sodium 3-nitrobenzenesulfonate
  • Sodium m-nitrobenzenesulfonate
  • Tiskan
  • Tiskan [Czech]
  • UNII-1F11SXJ4C6

Systematic Names

  • Benzenesulfonic acid, 3-nitro-, sodium salt
  • Benzenesulfonic acid, 3-nitro-, sodium salt (1:1)
  • Benzenesulfonic acid, m-nitro-, sodium salt
  • Sodium 3-nitrobenzenesulphonate

Superlist Names

  • Benzenesulfonic acid, m-nitro-, sodium salt
  • m-Nitrobenzenesulfonic acid, sodium salt

Registry Numbers

CAS Registry Number

  • 127-68-4

FDA UNII

  • 1F11SXJ4C6

Other Registry Number

  • 55945-59-0

System Generated Number

  • 0000127684

Molecular Formulas

Molecular Formulas

  • C6-H4-N-O5-S.Na
  • C6-H5-N-O5-S.Na

Molecular Formula Fragments

  • C6-H4-N-O5-S
  • C6-H5-N-O5-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1

InChIKey

LJRGBERXYNQPJI-UHFFFAOYSA-M

Smiles

c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 11gm/kg (11000mg/kg)   "Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku," Marhold, J.V., Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha, Czechoslovakia, 1972Vol. -, Pg. 179, 1972.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 52.3 deg C   EXP
Boiling Point 217.5 deg C   EXP
log P (octanol-water) -2.61E+00 (none)   EXP
Water Solubility 2.77E+05 mg/L 20 EXP
Vapor Pressure 1.08E-12 mm Hg 25 EST
Atmospheric OH Rate Constant 5.21E-14 cm3/molecule-sec 25 EST

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