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| CAS No.: | 14348-41-5 |
|---|---|
| Name: | 3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C7H5BrO3 |
| Molecular Weight: | 217.019 |
| Synonyms: | 3-Bromo-4-hydroxybenzoicacid;m-Bromo-p-hydroxybenzoic acid; |
| EINECS: | 238-299-7 |
| Density: | 1.861 g/cm3 |
| Melting Point: | 176-178 °C |
| Boiling Point: | 338.9 °C at 760 mmHg |
| Flash Point: | 158.8 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-41 |
| Safety: | 26-39 |
| PSA: | 57.53000 |
| LogP: | 1.85290 |
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Specification
This chemical is called Benzoic acid, 3-bromo-4-hydroxy-, and its systematic name is 3-Bromo-4-hydroxybenzoic acid. With the molecular formula of C7H5BrO3, its molecular weight is 216.01. The CAS registry number of this chemical is 14348-41-5. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It should be sealed in the ventilated and dry place, away from oxides.
Other characteristics of the Benzoic acid, 3-bromo-4-hydroxy- can be summarised as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1.5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.94; (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: 1.654; (14)Molar Refractivity: 42.75 cm3; (15)Molar Volume: 116.5 cm3; (16)Polarizability: 16.94×10-24cm3; (17)Surface Tension: 68.1 dyne/cm; (18)Density: 1.861 g/cm3; (19)Flash Point: 158.8 °C; (20)Enthalpy of Vaporization: 61.46 kJ/mol; (21)Boiling Point: 338.9 °C at 760 mmHg; (22)Vapour Pressure: 3.71E-05 mmHg at 25°C.
Uses of this chemical: The Benzoic acid, 3-bromo-4-hydroxy- could react with chloro-trimethyl-silane, and obtain the 3-bromo-4-trimethylsiloxybenzoic acid trimethylsilyl ester. This reaction needs the reagent of triethylamine, and the solvent of toluene. The yield is 94 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. It has risk of serious damage to the eyes.Wear eye / face protection if you use it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1cc(C(=O)O)ccc1O
2.InChI: InChI=1/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
3.InChIKey: XMEQDAIDOBVHEK-UHFFFAOYAF