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Bromoterephthalic acid

Bromoterephthalic acid structure

CAS No:
586-35-6
Formula:
C8H5BrO4
Chemical Name:
Bromoterephthalic acid
Synonyms:
1,4-Benzenedicarboxylic acid,2-bromo-;Terephthalic acid,bromo-;2-Bromo-1,4-benzenedicarboxylic acid;2-Bromoterephthalic acid;Bromoterephthalic acid;NSC 3985
Categories:
Organic Chemistry > Coordination Complexes

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Description

white crystalline powder

Bromoterephthalic acid Basic Attributes

Molecular Weight：

245.03

Exact Mass：

245.03

EC Number：

209-572-8

NSC Number：

3985

DSSTox ID：

DTXSID50207320

HScode：

29173919

Characteristics

PSA：

74.6

XLogP3：

2.6

Appearance：

White Solid

Density：

1.9±0.1 g/cm3

Melting Point：

299 °C

Boiling Point：

421.6°C at 760 mmHg

Flash Point：

208.7±27.3 °C

Refractive Index：

1.652

Water Solubility：

Soluble in water.

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Transport codes：

UN 2811 6.1/PG 3

wgk germany：

hazard class code：

R25;R36/37/38

safety instructions：

S26-S36-S45-S37/39

Marks：

T:Toxic;Xi:Irritant;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H315-H319-H335

GHS Classification：

|Danger|H301 (84.44%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Bromoterephthalic acid Use and Manufacturing

This example illustrates the production of 2- bromoterephthalic acid from 2-bromo-l , 4-dimethylbenzene . In a stirred autoclave with internal cooling coil and reflux condenser, 2-bromo-l, 4-dimethylbenzene (541 mmol) was combined with a solution containing Co (OAc) To a solution of 2-bromo-1 , 4-dimethyl-benzene (20 g, 108.1 mmol) in water (400 ml) was added potassium permanganate (69 g, 432.3 mmol) in portions at ambient temperature. The reaction mass was heated at 70°C for 12 h. The dark coloured reaction mass was cooled to room temperature and acidified to pH 2 using 2N HCI. Aqueous solution extracted with ethyl acetate (3X100 ml). Combined organic layers were dried over sodium sulfate and evaporated under reduced pressure. The crude was subject to flash chromatography over silicagel with cyclohexane/ethyl acetate 85:15 to 50:50 as eluent to obtain 2-bromoterephthalic acid (13.5 g, 51 percent of theoretical yield) as a white solid. H NMR (400 MHz, DMSO-c/Preparation ID) dimethyl 2-amino-5-fluoro-l, 4-benzenedicarboxylate; Step 1:; A mixture of 2-bromo-p-xylene (18.5 g, 100 mmole) and KMnO4 (15.8 g; 100 mmole) in water (225 ml) was refluxed for 2 h under stirring. After the disappearance of KMnO4- color, TLC showed the presence of starting material. Additional KMnO4 (15.8 g; 100 mmole) was added and refluxing continued for 2 h. TLC showed the presence of starting material, another lot Of KMnO4 (15.8 g; 100 mmole) was added and refluxing continued for 2 h. TLC showed the presence of starting material, however, the reaction was worked up. The mixture was cooled to RT and filtered. The filtrate was extracted with ethyl acetate (2 X 25 ml). The ethyl acetate layer was dried and evaporated to recover 6.15 g (33percent) of the starting material. The aqueous filtrate was concentrated to half volume on a rotavap. The concentrated aqueous mixture was cooled to 0-50C and acidified to pH 2 with cone. HCl. The precipitated solid was filtered and washed with water and dried to yield 11.39 g (47percent) of 2-bromo terephthalic acid as a colorless solid. 1H NMR in CD3OD-(I4 δ ppm : 7.86 (IH, d, J = 7.8 Hz, Ar-H), 8.05 (IH, dd, J = 8.4 Hz 1.6 Hz, Ar-H), 8.28 (IH, d, J = 1.6 Hz, Ar-H).

Computed Properties

Molecular Weight:245.03
XLogP3:2.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:243.93712
Monoisotopic Mass:243.93712
Topological Polar Surface Area:74.6
Heavy Atom Count:13
Complexity:228
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Phenol

Sodium hydroxide

Hydrochloric acid

Sulfuric acid

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