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Merck
CN

375411

Sodium 3-sulfobenzoate

97%

Synonym(s):

3-Carboxybenzenesulfonic acid sodium salt, 3-Sulfobenzoic acid sodium salt

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About This Item

Linear Formula:
NaO3SC6H4CO2H
CAS Number:
17625-03-5
Molecular Weight:
224.17
Beilstein:
5675222
EC Number:
241-602-5
MDL number:
MFCD00066378
UNSPSC Code:
12352100
PubChem Substance ID:
24863386
NACRES:
NA.22

Key Documents

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Quality Level

200

Assay

97%

form

powder

mp

≥300 °C (lit.)

solubility

water: soluble 25 mg/mL, clear, colorless

SMILES string

[Na+].OC(=O)c1cccc(c1)S([O-])(=O)=O

InChI

1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1

InChI key

KQHKITXZJDOIOD-UHFFFAOYSA-M

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General description

Sodium 3-sulfobenzoate is the sodium salt of 3-sulfobenzoic acid. Steady state method has been proposed for the evaluation of solubility of its binary solvent mixtures at high temperatures.

Application

Sodium 3-sulfobenzoate has been used in the synthesis of ionic liquid, 1-hexyl-3-propanenitrileimidazolium sulfobenzoate (SBA).
Sodium 3-sulfobenzoate is suitable for use in the preparation of {[Ce(3-SBH)(H2O)4]2CB6}·4NO3 and {[Nd(3-SBH)(H2O)4]2CB6}·4NO3 [SBH=sulfobenzoic acid, CB6=cucurbit[6]uril] complexes. It may be used in the preparation of 4,4′-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate).

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
STBJ3580
STBJ1449
STBG7661
STBG0135V
STBD6339V

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Equilibrium solubility of sodium 3-sulfobenzoate in binary (sodium chloride+ water),(sodium sulfate+ water), and (ethanol+ water) solvent mixtures at temperatures from (278.15 to 323.15) K.
Li R, et al.
The Journal of Chemical Thermodynamics, 79, 8-11 (2014)
Densities, viscosities, and refractive indices of 1-hexyl-3-propanenitrile imidazolium ionic liquids incorporated with sulfonate-based anions.
Ziyada AK, et al.
Journal of Chemical and Engineering Data, 56(5), 2343-2348 (2011)
Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and Cucurbit [6] uril.
Thue'ry P.
Crystal Growth & Design, 12(3), 1632-1640 (2012)
Jing Wu et al.
Acta crystallographica. Section E, Structure reports online, 70(Pt 11), o1170-o1170 (2014-12-09)
In the title mol-ecular salt, C12H12N2 (2+)·2C7H5O5S(-), the complete dication is generated by crystallographic inversion symmetry. In the anion, the sulfonic acid group is deprotonated and the dihedral angle between the planes of the carb-oxy-lic acid group and the benzene

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