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2260-08-4

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Basic Information
CAS No.: 2260-08-4
Name: Acetiromate
Molecular Structure:
Molecular Structure of 2260-08-4 (Acetiromate)
Formula: C15H9I3O5
Molecular Weight: 649.95
Synonyms: ACETIROMATE;4-(4-(ACETYLOXY)-3-IODOPHENOXY)-3,5-DIIODO-BENZOIC ACID;
Density: 2.351g/cm3
Melting Point: 238°C
Boiling Point: 561.2°C at 760 mmHg
Flash Point: 293.2°C
Hazard Symbols:
Safety: Moderately toxic by ingestion and other routes. When heated to decomposition it emits toxic fumes of I−.
PSA: 72.83000
LogP: 4.91620
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Chemistry

The Molecular Structure of  Acetyltriiodothyronine formic acid (CAS NO.2260-08-4):
Molecular Formula: C15H9I3O5
Molecular Weight: 649.942370 g/mol
IUPAC: 4-(4-acetyloxy-3-iodophenoxy)-3,5-diiodobenzoic acid 
Density: 2.351 g/cm3
Flash Point: 293.2 °C
Enthalpy of Vaporization: 88.8 kJ/mol
Boiling Point: 561.2 °C at 760 mmHg
Vapour Pressure: 1.96E-13 mmHg at 25°C
Nominal Mass: 650 Da
Average Mass: 649.9424 Da
Monoisotopic Mass: 649.758378 Da 
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 3.74
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 5.5): 143.84
ACD/BCF (pH 7.4): 9.98
ACD/KOC (pH 5.5): 349.76
ACD/KOC (pH 7.4): 24.26
Polar Surface Area: 61.83Å2
Index of Refraction: 1.724
Molar Refractivity: 109.68 cm3
Molar Volume: 276.3 cm3
Surface Tension: 66.3 dyne/cm
InChI: InChI=1/C15H9I3O5/c1-7(19)22-13-3-2-9(6-10(13)16)23-14-11(17)4-8(15(20)21)5-12(14)18/h2-6H,1H3,(H,20,21)
Smiles: c1(Oc2cc(c(OC(C)=O)cc2)I)c(cc(C(O)=O)cc1I)I

Toxicity Data With Reference

1.    

orl-rat LD50:4600 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 5 (1974),383.
2.    

ipr-rat LD50:500 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 5 (1974),383.
3.    

scu-rat LD50:520 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 5 (1974),383.
4.    

orl-mus LD50:3700 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 5 (1974),383.
5.    

ipr-mus LD50:1 g/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 5 (1974),383.
6.    

scu-mus LD50:2500 mg/kg

     IYKEDH    Iyakuhin Kenkyu. Study of Medical Supplies. 5 (1974),383.

Safety Profile

Moderately toxic by ingestion and other routes. When heated to decomposition it emits toxic fumes of I−.

Specification

 Acetyltriiodothyronine formic acid (CAS NO.2260-08-4) is also called as Acetiromate ; Acetiromate [INN] ; 3,5-Diiodo-4-(3-iodo-4-acetoxyphenoxy)benzoic acid ; 3,5-Diiodo-4-(4-acetoxy-3-iodophenoxy)benzoic acid ; 4-(4-Acetoxy-3-iodphenoxy)-3,5-diodbenzoesaeure Acetiromate ; Acetiromato ; Acetiromato [INN-Spanish] ; Acetiromatum ; Acetiromatum [INN-Latin] ;  Adecol ; Benzoic acid, 4-(4-(acetyloxy)-3-iodophenoxy)-3,5-diiodo- ; TBF 43 ; UNII-8Q5153W1NW ; 3,5-Diiodo-4-(4'-acetoxy-3'-iodophenoxy)benzoic acid ;  4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzoic acid acetate ; Benzoic acid, 3,5-diiodo-4-(4-hydroxy-3-iodophenoxy)-, acetate .