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129-63-5

Basic Information
CAS No.: 129-63-5
Name: sodium acetrizoate
Molecular Structure:
Molecular Structure of 129-63-5 (sodium acetrizoate)
Formula: C9H5I3NNaO3
Molecular Weight: 578.847
Synonyms: Benzoicacid, 3-(acetylamino)-2,4,6-triiodo-, monosodium salt (9CI);Benzoic acid,3-acetamido-2,4,6-triiodo-, monosodium salt (8CI);Benzoic acid,3-acetamido-2,4,6-triiodo-, sodium salt (6CI,7CI);
EINECS: 204-956-1
Boiling Point: 547.1 °C at 760 mmHg
Flash Point: 284.7 °C
Safety: Mildly toxic by intravenous route. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and HI.
PSA: 69.23000
LogP: 1.89530
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Chemistry

Molecule structure of 3-Acetamido-2,4,6-triiodobenzoic acid sodium salt (CAS NO.129-63-5) :

IUPAC Name: Sodium 3-acetamido-2,4,6-triiodobenzoate 
Molecular Weight: 578.84408 g/mol
Molecular Formula: C9H5I3NNaO3 
Boiling Point: 547.1 °C at 760 mmHg
Flash Point: 284.7 °C
Enthalpy of Vaporization: 86.96 kJ/mol
Vapour Pressure: 8.39E-13 mmHg at 25 °C 
log P (octanol-water): 2.260
Water Solubility: 9.42E+05 mg/L 
Atmospheric OH Rate Constant: 7.30E-13 cm3/molecule-sec
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 578.730117
MonoIsotopic Mass: 578.730117
Topological Polar Surface Area: 69.2
Heavy Atom Count: 17
Complexity: 305
Canonical SMILES: CC(=O)NC1=C(C=C(C(=C1I)C(=O)[O-])I)I.[Na+]
InChI: InChI=1S/C9H6I3NO3.Na/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16;/h2H,1H3,(H,13,14)(H,15,16);/q;+1/p-1
InChIKey: UCPVOMHRDXMAIZ-UHFFFAOYSA-M
EINECS: 204-956-1

Toxicity Data With Reference

1.    

ivn-mus LD50:9956 mg/kg

    JACSAT    Journal of the American Chemical Society. 74 (1952),4365.
2.    

ims-mus LD50:12,156 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 117 (1956),307.
3.    

ivn-rat LDLo:7500 mg/kg CLDND*

4.    

ivn-dog LD50:6300 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 116 (1956),394.
5.    

ivn-cat LD50:5650 mg/kg CLDND*

6.    

ivn-rbt LD50:5200 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 116 (1956),394.

Safety Profile

Mildly toxic by intravenous route. When heated to decomposition it emits very toxic fumes of NOx, Na2O, and HI.

Specification

 3-Acetamido-2,4,6-triiodobenzoic acid sodium salt (CAS NO.129-63-5) is also called 2,4,6-Trijod-3-acetaminobenzosaeure natrium [German] ; Acetrizoate de sodium [INN-French] ; Acetrizoate sodium ; Acetrizoic acid sodium salt ; Acidum acetrizoicum ; Bronchoselectan ; Cystokon ; Iodopaque ; Natrii acetrizoas [INN-Latin] ; Pyelokon-R ; Sodium 3-acetamido-2,4,6-triiodobenzoate ; Sodium acetrizoate ; Triopac 200 ; Triopas ; Triumbren ; Urokon Sodium ; Vesamin . 3-Acetamido-2,4,6-triiodobenzoic acid sodium salt (CAS NO.129-63-5) is low toxic. It is flammable. It will produce highly toxic nitrogen oxides, and oxidation of sodium iodide smoke by heat. So the storage environment should be ventilate, low-temperature and dry.