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| CAS No.: | 22326-31-4 |
|---|---|
| Name: | 5-Sulfoisophthalic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C8H6 O7 S |
| Molecular Weight: | 246.197 |
| Synonyms: | Isophthalicacid, 5-sulfo- (6CI,7CI,8CI); 3,5-Dicarboxybenzenesulfonic acid;5-Sulfo-1,3-benzenedicarboxylic acid; 5-Sulfoisophthalic acid; Sulfoisophthalicacid |
| EINECS: | 244-912-9 |
| Density: | 1.793g/cm3 |
| Melting Point: | 258 °C |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Hazard Symbols: |
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| Safety: | Moderately toxic by ingestion. A skin and severe eye irritant. When heated to decomposition it emits toxic fumes of SOx. |
| PSA: | 137.35000 |
| LogP: | 1.41050 |
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Chemistry
Molecular Formula: C8H6O7S
Molar mass: 246.19 g/mol
EINECS: 244-912-9
Density: 1.793 g/cm3
Index of Refraction: 1.643
Product categories of 5-Sulfobenzene-1,3-dicarboxylic acid (22326-31-4): Organic acids
Structure of 5-Sulfobenzene-1,3-dicarboxylic acid (22326-31-4):
XLogP3-AA: -0.3
H-Bond Donor: 3
H-Bond Acceptor: 7
Systematic Name: 5-Sulfobenzene-1,3-dicarboxylic acid
SMILES: O=S(=O)(O)c1cc(cc(C(=O)O)c1)C(=O)O
InChI: InChI=1/C8H6O7S/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)
InChIKey: CARJPEPCULYFFP-UHFFFAOYAR
Std. InChI: InChI=1S/C8H6O7S/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)
Std. InChIKey: CARJPEPCULYFFP-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MLD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,184. | ||
| 2. | eye-rbt 250 µg/24H SEV | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,184. | ||
| 3. | orl-rat LD50:2600 mg/kg | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,184. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. A skin and severe eye irritant. When heated to decomposition it emits toxic fumes of SOx.
Hazard Note: Harmful/Corrosive
Hazard Codes: C.gif){kind=small}
Specification
5-Sulfobenzene-1,3-dicarboxylic acid (22326-31-4) also can be called 5-Sulfoisophthalic acid ; Monopotassium 5-sulfoisophthalate ; 5-Sulphoisophthalic acid ; 5-Sulfo-1,3-benzenedicarboxylic acid ;and ; 1,3-Benzenedicarboxylic acid, 5-sulfo- .