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2,5-Diiodobenzoic acid

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Name

2,5-Diiodobenzoic acid

EINECS N/A
CAS No. 14192-12-2 Density 2.559 g/cm3
PSA 37.30000 LogP 2.59400
Solubility N/A Melting Point 183-187 °C(lit.)
Formula C7H4I2O2 Boiling Point 391.753 °C at 760 mmHg
Molecular Weight 373.917 Flash Point 190.726 °C
Transport Information N/A Appearance white powder
Safety 26-36 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 14192-12-2 (2,5-DIIODOBENZOIC ACID) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

NSC 97505;

Article Data 2

2,5-Diiodobenzoic acid Specification

This chemical is called Benzoic acid, 2,5-diiodo-, and its systematic name is 2,5-diiodobenzoic acid. With the molecular formula of C7H4I2O2, its molecular weight is 373.91. The CAS registry number of this chemical is 14192-12-2. Additionally, its product categories are Benzoic acid; Acids & Esters; Iodine Compounds; C7; Carbonyl Compounds; Carboxylic Acids.

Other characteristics of the Benzoic acid, 2,5-diiodo- can be summarised as followings: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.28; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.741; (14)Molar Refractivity: 58.99 cm3; (15)Molar Volume: 146.1 cm3; (16)Polarizability: 23.38×10-24cm3; (17)Surface Tension: 68.6 dyne/cm; (18)Density: 2.559 g/cm3; (19)Flash Point: 190.7 °C; (20)Enthalpy of Vaporization: 67.65 kJ/mol; (21)Boiling Point: 391.8 °C at 760 mmHg; (22)Vapour Pressure: 7.7E-07 mmHg at 25°C.

Uses of this chemical: The Benzoic acid, 2,5-diiodo- could react with methanol, and obtain the 2,5-diiodo-benzoic acid methyl ester. This reaction needs the reagent of SOCl2. The yield is 95 %.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1cc(I)ccc1I
2.InChI: InChI=1/C7H4I2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
3.InChIKey: NSKPFWAAYDFCFS-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 50mg/kg (50mg/kg)   Journal of Organic Chemistry. Vol. 22, Pg. 1686, 1957.
mouse LD50 oral 1500mg/kg (1500mg/kg)   Pharmazie. Vol. 12, Pg. 415, 1957.
Link to PubMed

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