| Identification | More | [Name]
2,5-Dibromobenzoic acid | [CAS]
610-71-9 | [Synonyms]
2,5-DIBROMOBENZOIC ACID
2,5-dibromo-benzoicaci
Benzoic acid, 2,5-dibromo-
2,5-Dibromobenzoicacid,95% | [EINECS(EC#)]
210-234-7 | [Molecular Formula]
C7H4Br2O2 | [MDL Number]
MFCD00016494 | [Molecular Weight]
279.91 | [MOL File]
610-71-9.mol |
| Chemical Properties | Back Directory | [Melting point ]
156-159 °C(lit.) | [Boiling point ]
344.6±32.0 °C(Predicted) | [density ]
1.9661 (rough estimate) | [refractive index ]
1.4970 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
2.46±0.10(Predicted) | [color ]
White to Yellow to Orange | [BRN ]
1868193 | [Major Application]
food and beverages | [InChI]
InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11) | [InChIKey]
SQQKOTVDGCJJKI-UHFFFAOYSA-N | [SMILES]
C(O)(=O)C1=CC(Br)=CC=C1Br | [CAS DataBase Reference]
610-71-9(CAS DataBase Reference) | [NIST Chemistry Reference]
2,5-Dibromobenzoic acid(610-71-9) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi,C | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [RTECS ]
DG6290000
| [HS Code ]
29163990 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
Anthranilic acid-->2-Bromobenzoic acid-->Acetic acid-->Sodium periodate-->Sulfuric acid-->Sodium bromide | [Preparation Products]
6-Bromo-2-methyl-3,4-dihydroquinazolin-4-one-->5-Bromo-homophthalic acid-->S)-1-(sec-butyl)-N-((4,6-diMethyl-2-oxo-1,2-dihydropyridin-3-yl)Methyl)-3-Methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxaMide-->1,4-Dibromo-2-(chloromethyl)benzene-->2-(2,5-DibroMophenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane |
| Hazard Information | Back Directory | [Chemical Properties]
off-white powder | [Uses]
2,5-Dibromobenzoic Acid is an intermediate used to prepare benzo[c]chromenone and benzo[c]chromene derivatives as estrogen β-receptor-selective agonists in comparison with effusol and estradiol. It is also used in the synthesis of aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity. | [Synthesis]
First, sodium periodate solution was prepared: 4.3 g (19.9 mmol) of sodium periodate was dissolved in a solvent mixture of 30 mL of water and 18 mL of acetic acid. Subsequently, 10 g (49.7 mmol) of o-bromobenzoic acid and 5.1 g (49.7 mmol) of sodium bromide were added to the reaction flask with the above prepared sodium periodate solution. The reaction mixture was heated to 30°C, at which temperature 4.4 mL of concentrated sulfuric acid was slowly added dropwise. After the dropwise addition was completed, the reaction temperature was raised to 50 °C and the reaction was kept at this temperature for 2-3 hours. The progress of the reaction was monitored by thin layer chromatography (TLC). Upon completion of the reaction, the mixture was cooled to room temperature and poured into ice water to precipitate the solid product. The solid was collected by filtration and the filter cake was washed several times with cold water to give 11.9 g of 2,5-dibromobenzoic acid in 85.6% yield. | [Purification Methods]
Crystallise the acid from water or EtOH. [Beilstein 9 H 358, 9 I 147, 9 II 237, 9 III 1428, 9 IV 1027.] | [References]
[1] Patent: CN107954852, 2018, A. Location in patent: Paragraph 0029-0031
[2] Justus Liebigs Annalen der Chemie, 1891, vol. 266, p. 203
[3] Journal of the Indian Chemical Society, 1980, vol. 57, # 6, p. 640 - 642 |
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