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Benzoic acid,3,4-diiodo- (35674-20-5)

Identification
Name:Benzoic acid,3,4-diiodo-
Synonyms:3,4-Diiodobenzoicacid;
CAS:35674-20-5
Molecular Formula: C7H4I2O2
Molecular Weight: 373.91
InChI: InChI=1/C7H4I2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
Molecular Structure: (C7H4I2O2) 3,4-Diiodobenzoicacid;
Properties
Flash Point: 184°C
Boiling Point: 380.7°Cat760mmHg
Density:2.559g/cm3
Refractive index:1.741
Specification:

The cas register number of 3,4-Diiodobenzoic acid is 35674-20-5. It also can be called as 2-09-00-00241 (Beilstein Handbook Reference) and the Systematic name about this chemical is Benzoic acid, 3,4-diiodo-.

Physical properties about 3,4-Diiodobenzoic acid are: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 1.1; (5)ACD/BCF (pH 5.5): 12.76; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 65.68; (8)ACD/KOC (pH 7.4): 3.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 58.99 cm3; (15)Molar Volume: 146.1 cm3; (16)Surface Tension: 68.6 dyne/cm; (17)Density: 2.559 g/cm3; (18)Flash Point: 184 °C; (19)Enthalpy of Vaporization: 66.34 kJ/mol; (20)Boiling Point: 380.7 °C at 760 mmHg; (21)Vapour Pressure: 1.78E-06 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: Ic1ccc(C(=O)O)cc1I
2.InChI: InChI=1/C7H4I2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) 
3.InChIKey: DFYULHRIYLAUJM-UHFFFAOYAM
4.Std. InChI: InChI=1S/C7H4I2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) 

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 225mg/kg (225mg/kg)   Journal of Organic Chemistry. Vol. 22, Pg. 1686, 1957.

Flash Point: 184°C
Safety Data
 

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