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21740-00-1

Basic Information
CAS No.: 21740-00-1
Name: Benzoic acid,5-bromo-2-iodo-
Molecular Structure:
Molecular Structure of 21740-00-1 (Benzoic acid,5-bromo-2-iodo-)
Formula: C7H4BrIO2
Molecular Weight: 326.91
Synonyms: 5-Bromo-2-iodobenzoicacid;NSC 190696;2-iodo-5-bromobenzoic acid;Benzoic acid, 5-bromo-2-iodo-;
EINECS: 675-666-4
Density: 2.331 g/cm3
Melting Point: 161-163 °C
Boiling Point: 360.1 °C at 760 mmHg
Flash Point: 171.6 °C
Solubility: Slightly soluble in water.
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information:
PSA: 37.30000
LogP: 2.75190
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Specification

The Benzoic acid,5-bromo-2-iodo-, with the CAS registry number 21740-00-1, has the systematic name of 5-bromo-2-iodobenzoic acid. It belongs to the following product categories: Benzoic acid; Acids & Esters; Bromine Compounds; Iodine Compounds; Benzoic acid series. And the molecular formula of the chemical is C7H4BrIO2.

The characteristics of Benzoic acid,5-bromo-2-iodo- are as followings: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.5; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.693; (13)Molar Refractivity: 53.77 cm3; (14)Molar Volume: 140.2 cm3; (15)Polarizability: 21.31×10-24cm3; (16)Surface Tension: 63.2 dyne/cm; (17)Density: 2.331 g/cm3; (18)Flash Point: 171.6 °C; (19)Enthalpy of Vaporization: 63.92 kJ/mol; (20)Boiling Point: 360.1 °C at 760 mmHg; (21)Vapour Pressure: 8.17E-06 mmHg at 25°C.

Uses of Benzoic acid,5-bromo-2-iodo-: It can react with 4-mercapto-cumene to produce 5-bromo-2-(4-isopropyl-phenylsulfanyl)-benzoic acid. And the yield is about 43%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1c(C(=O)O)cc(Br)cc1
(2)InChI: InChI=1/C7H4BrIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
(3)InChIKey: IGBNDUKRHPTOBP-UHFFFAOYAY