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| CAS No.: | 3147-55-5 |
|---|---|
| Name: | 3,5-Dibromosalicylic acid |
| Article Data: | 47 |
| Molecular Structure: | |
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| Formula: | C7H4Br2O3 |
| Molecular Weight: | 295.915 |
| Synonyms: | Salicylicacid, 3,5-dibromo- (6CI,7CI,8CI);2-Hydroxy-3,5-dibromobenzoic acid;3,5-Dibromo-2-hydroxybenzoic acid;NSC 1062; |
| EINECS: | 221-570-9 |
| Density: | 2.229 g/cm3 |
| Melting Point: | 224-227 °C(lit.) |
| Boiling Point: | 341.3 °C at 760 mmHg |
| Flash Point: | 160.2 °C |
| Solubility: | slightly soluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26 |
| PSA: | 57.53000 |
| LogP: | 2.61540 |
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Specification
The IUPAC name of 3,5-Dibromosalicylic acid is 3,5-dibromo-2-hydroxybenzoic acid. With the CAS registry number 3147-55-5, it is also named as 2-Hydroxy-3,5-dibromobenzoic acid. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Acids & Esters; Bromine Compounds; Phenols. Besides, it is white to light yellow crystal powder, which should be closed in a cool and dry place. In addition, its molecular formula is C7H4Br2O3 and molecular weight is 295.91.
The other characteristics of this product can be summarized as: (1)EINECS: 221-570-9; (2)ACD/LogP: 4.10; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.97; (5)ACD/LogD (pH 7.4): 0.95; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 2.99; (9)ACD/KOC (pH 7.4): 2.86; (10)#H bond acceptors: 3; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 2; (13)Polar Surface Area: 35.53 Å2; (14)Index of Refraction: 1.684; (15)Molar Refractivity: 50.44 cm3; (16)Molar Volume: 132.7 cm3; (17)Polarizability: 19.99×10-24cm3; (18)Surface Tension: 71 dyne/cm; (19)Density: 2.228 g/cm3; (20)Flash Point: 160.2 °C; (21)Melting point: 226-229 °C; (22)Enthalpy of Vaporization: 61.73 kJ/mol; (23)Boiling Point: 341.3 °C at 760 mmHg; (24)Vapour Pressure: 3.13E-05 mmHg at 25 °C.
Preparation of 3,5-Dibromosalicylic acid: this chemical can be prepared by 2-hydroxy-benzoic acid.
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This reaction needs benzyltrimethylammonium tribromide, polymer-bound, CaCO3, CH2Cl2 and methanol. The yield is 98 %.
Uses of 3,5-Dibromosalicylic acid: it can react with 2,4-dibromo-aniline to get 2',3',4',5'-Tetrabrom-salicylanilid.
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This reaction needs PCl3 and xylene at temperature of 140 °C for 4 hours. The yield is 60 %.
When you are using this chemical, please be cautious about it as the following: it irritates to eyes, respiratory system and skin. Please do not breathe dust. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable gloves and eye/face protection to avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(C=C(C(=C1Br)O)C(=O)O)Br
(2)InChI: InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
(3)InChIKey: BFBZHSOXKROMBG-UHFFFAOYSA-N