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2-Bromoterephthalic acid

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Name

2-Bromoterephthalic acid

EINECS 209-572-8
CAS No. 586-35-6 Density 1.875 g/cm3
PSA 74.60000 LogP 1.84550
Solubility Soluble in water. Melting Point 295-297 °C(lit.)
Formula C8H5BrO4 Boiling Point 421.551 °C at 760 mmHg
Molecular Weight 245.029 Flash Point 208.747 °C
Transport Information UN 2811 6.1/PG 3 Appearance white crystalline powder
Safety 26-37/39-45 Risk Codes 25-36/37/38
Molecular Structure Molecular Structure of 586-35-6 (2-Bromoterephthalic acid) Hazard Symbols ToxicT,IrritantXi
Synonyms

Terephthalicacid, bromo- (6CI,7CI,8CI);2-Bromo-1,4-benzenedicarboxylic acid;1,4-Benzenedicarboxylicacid, 2-bromo-;Bromoterephthalic acid;NSC 3985;

Article Data 36

2-Bromoterephthalic acid Specification

2-Bromoterephthalic acid is an organic compound with the formula C8H5BrO4, and its systematic name is the same with the product name. With the CAS registry number 586-35-6, it is also named as 1,4-Benzenedicarboxylicacid, 2-bromo-. It belongs to the product categories of Phthalic Acids, Esters and Derivatives; Acids & Esters; Bromine Compounds; Derivatives of phthalic acid; Carboxylic Acid Monomers; Monomers; Polymer Science. Its EINECS number is 209-572-8. In addition, the molecular weight is 245.03. This chemical should be sealed and stored. Moreover, it should be protected from oxides, acids.

Physical properties of 2-Bromoterephthalic acid are: (1)ACD/LogP: 3.282; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.71; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.6 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 47.803 cm3; (15)Molar Volume: 130.677 cm3; (16)Polarizability: 18.951×10-24cm3; (17)Surface Tension: 73.04 dyne/cm; (18)Density: 1.875 g/cm3; (19)Flash Point: 208.747 °C; (20)Enthalpy of Vaporization: 71.223 kJ/mol; (21)Boiling Point: 421.551 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of 2-Bromoterephthalic acid: it can be used to produce hydroxy-terephthalic acid by heating. It will need reagents NaOH, NaOAc, Cu and solvent H2O with the reaction time of 3 days. The yield is about 99%.

2-Bromoterephthalic acid can be used to produce hydroxy-terephthalic acid by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is toxic if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1Br)C(=O)O
(2)Std. InChI: InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
(3)Std. InChIKey: QPBGNSFASPVGTP-UHFFFAOYSA-N 

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