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3-Hydroxy-2,4,6-tribromobenzoic acid

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Name

3-Hydroxy-2,4,6-tribromobenzoic acid

EINECS
CAS No. 14348-40-4 Density 2.516 g/cm3
Solubility insoluble in water Melting Point 145-148 °C(lit.)
Formula C7H3Br3O3 Boiling Point 355.3 °C at 760 mmHg
Molecular Weight 374.81 Flash Point 168.7 °C
Transport Information Appearance White crystals
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 14348-40-4 (3-Hydroxy-2,4,6-tribromobenzoic acid) Hazard Symbols HarmfulXn, IrritantXi
Synonyms

2,4,6-Tribromo-3-hydroxybenzoicacid;TBHBA;

 

3-Hydroxy-2,4,6-tribromobenzoic acid Specification

The Benzoic acid,2,4,6-tribromo-3-hydroxy-, with the CAS registry number 14348-40-4, is also known as 3-Hydroxy-2,4,6-tribromobenzoic acid. It belongs to the product categories of Pharmaceutical Raw Materials; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; Enzyme substrates. This chemical's molecular formula is C7H3Br3O3 and molecular weight is 374.81. What's more, its IUPAC name is 2,4,6-tribromo-3-hydroxybenzoic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from oxides.

Physical properties of Benzoic acid,2,4,6-tribromo-3-hydroxy- are: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): -0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.31; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.708; (14)Molar Refractivity: 58.13 cm3; (15)Molar Volume: 148.9 cm3; (16)Surface Tension: 73.3 dyne/cm; (17)Density: 2.516 g/cm3; (18)Flash Point: 168.7 °C; (19)Enthalpy of Vaporization: 63.36 kJ/mol; (20)Boiling Point: 355.3 °C at 760 mmHg; (21)Vapour Pressure: 1.16E-05 mmHg at 25°C.

Uses of Benzoic acid,2,4,6-tribromo-3-hydroxy-: it can be used to produce 2,4,6-tribromo-3-trimethylsiloxybenzoic acid trimethylsilyl ester by heating. It will need reagent triethylamine and solvent toluene with the reaction time of 2 hours. The yield is about 89%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C(=C(C(=C1Br)O)Br)C(=O)O)Br
(2)InChI: InChI=1S/C7H3Br3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)
(3)InChIKey: YDBHVMTTYXWHLI-UHFFFAOYSA-N

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