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5-Sulfoisophthalic acid monosodium salt

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Name

5-Sulfoisophthalic acid monosodium salt

EINECS 228-845-2
CAS No. 6362-79-4 Density 1.87[at 20℃]
PSA 140.18000 LogP 1.06790
Solubility 380 g/L in water Melting Point 373 °C
Formula C8H5NaO7S Boiling Point N/A
Molecular Weight 268.179 Flash Point N/A
Transport Information N/A Appearance white fine crystalline powder
Safety 26-37/39-45-36/37/39-25 Risk Codes 36/37/38-34
Molecular Structure Molecular Structure of 6362-79-4 (5-Sulfoisophthalic acid monosodium salt) Hazard Symbols IrritantXi,CorrosiveC
Synonyms

5-sulfonatobenzene-1,3-dicarboxylate;5-Sodiosulpho-isophthalic Acid;5-(Sodiosulfo) isphthalic acid;5-Sulfafe-3-phthalic acid;5-Sulfafe-3-phthalicacid;Monosodium 5-Sulfoisophthalate;

Article Data 2

5-Sulfoisophthalic acid monosodium salt Consensus Reports

Reported in EPA TSCA Inventory.

5-Sulfoisophthalic acid monosodium salt Specification

The 3,5-Dicarboxybenzenesulfonic acid, sodium salt is an organic compound with the formula C8H5NaO7S. The IUPAC name of this chemical is sodium 3,5-dicarboxybenzenesulfonate. With the CAS registry number 6362-79-4, it is also named as 1,3-Benzenedicarboxylic acid. The product's categories are Carboxylic Acid Monomers; Monomers; Polymer Science. Besides, it is a white fine crystalline powder, which should be stored in a dark cool and dry place. It is used as a medicine, pesticide, polyester intermediates and modifiers.

Physical properties about 3,5-Dicarboxybenzenesulfonic acid, sodium salt are: (1)ACD/LogP: 0.71; (2)ACD/LogD (pH 5.5): -4.59; (3)ACD/LogD (pH 7.4): -4.79; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 115.35 Å2.

When you are using this chemical, please be cautious about it as the following:
It can causes burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and avoid contact with eyes. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=S([O-])(=O)c1cc(cc(C(=O)O)c1)C(=O)O
(2)InChI: InChI=1/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
(3)InChIKey: YXTFRJVQOWZDPP-REWHXWOFAN
(4)Std. InChI: InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1
(5)Std. InChIKey: YXTFRJVQOWZDPP-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 6450mg/kg (6450mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1056, 1986.

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