α-bromo-p-toluic acid
Alpha-Bromo-p-toluic acid
CAS: 6232-88-8
Molecular Formula: C8H7BrO2
α-bromo-p-toluic acid - Names and Identifiers
| Name | Alpha-Bromo-p-toluic acid |
| Synonyms | AKOS BBS-00006715 Eprosartan USP RC D α-bromo-p-toluic acid A-BROMO-P-TOLUIC ACID 4-(bromomethyl)benzoate 4-bromomethylbenzoic acid ALPHA-BROMO-P-TOLUIC ACID Alpha-Bromo-p-toluic acid ALPHA-BROMO-P-TOLUYLIC ACID 4-(Bromomethyl)benzoic acid alpha-bromo-para-toluic acid Eprosartan related coMpound D |
| CAS | 6232-88-8 |
| EINECS | 228-343-3 |
| InChI | InChI=1/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)/p-1 |
| InChIKey | CQQSQBRPAJSTFB-UHFFFAOYSA-N |
α-bromo-p-toluic acid - Physico-chemical Properties
| Molecular Formula | C8H7BrO2 |
| Molar Mass | 215.04 |
| Density | 1.5313 (rough estimate) |
| Melting Point | 224-229°C(lit.) |
| Boling Point | 252.95°C (rough estimate) |
| Flash Point | 152.7°C |
| Water Solubility | Soluble in water. |
| Vapor Presure | 7.45E-05mmHg at 25°C |
| Appearance | Crystalline Powder |
| Color | White to beige |
| BRN | 1862870 |
| pKa | 4.10±0.10(Predicted) |
| Storage Condition | Store below +30°C. |
| Refractive Index | 1.5500 (estimate) |
| MDL | MFCD00002567 |
| Physical and Chemical Properties | White and gray crystals. Melting point 227.5-229 °c. Preparation Method: The isopropyl toluene is obtained by oxidation and bromination. 1. Isopropyl Toluene oxidation nitric acid and p-isopropyl toluene were added to the reaction pot, and the temperature was slowly raised to 80-90 °c for 4H and 90-95 °c for 6H. Cooling, upper layer of acid water can be applied. The lower layer solid was washed with water and filtered. The filter cake was added with toluene and heated under reflux for half an hour. Filter while hot. The filtrate was cooled to below room temperature. The crystals were filtered off and dried below 100 °c to give P-Toluic acid, melting point 180-181 °c. The yield was more than 50%. P-methylbenzoic acid may also be obtained from the oxidation of p-xylene. In the presence of cobalt naphthenate, xylene is oxidized with air, reacted at 110-115 ° C. For 20h, cooled to room temperature, filtered, and the filter cake is washed with xylene and dried. The yield of this method was 40%. 2. Bromination p-methyl benzoic acid was added to the reaction pot and Chlorobenzene was dissolved, and bromine was added and slowly heated to reflux. At the end of the reaction, it was cooled to 70 ° C., hydrogen bromide was drained off, cooling was continued to below room temperature, filtration was performed, and the filter cake was washed with chlorobenzene and dried to obtain p-bromomethyl benzoic acid. The yield was more than 75%. Purposes: pharmaceutical intermediates. |
| Use | Used as raw materials for organic synthesis and pharmaceutical intermediates |
α-bromo-p-toluic acid - Risk and Safety
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| UN IDs | 3261 |
| WGK Germany | 3 |
| FLUKA BRAND F CODES | 19-21 |
| TSCA | Yes |
| HS Code | 29163900 |
| Hazard Note | Irritant |
| Hazard Class | 8 |
| Packing Group | III |
α-bromo-p-toluic acid - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Use | p-bromomethylbenzoic acid is a benzoic acid compound. Benzoic acid compounds are very important structural units, which can be converted into a variety of other important organic compounds. pharmaceutical intermediates. used as raw materials for organic synthesis and pharmaceutical intermediates, etc. |
| synthetic method | p-bromomethylbenzoic acid can be prepared from p-bromotoluene by bromination. step S1: magnesium powder, iodine powder and tetrahydrofuran are added into the reaction kettle, and nitrogen is used for protection. Under the conditions of 100r/min and 155 ℃, after adding p-bromotoluene Dropwise, Reflux reaction was carried out for 1H, then carbon dioxide was introduced into the reaction vessel, and the reaction was carried out for 30min at a temperature of 3 ℃. Hydrochloric acid solution was added and the reaction was carried out for 1H, step S2: The P-Toluic acid, N-bromosuccinimide and carbon tetrachloride prepared in step S1 are added into the reaction kettle at a rotating speed of 200 r/min, after stirring to completely dissolve the methylbenzoic acid and N-bromosuccinimide, the mixture was added with dibenzoyl peroxide and refluxed at 80 ° C. For 2H to prepare p-bromomethylbenzoic acid. |
| production method | isopropyl toluene was obtained by oxidation and bromination. 1. Isopropyl Toluene oxidation nitric acid and p-isopropyl toluene were added to the reaction pot, and the temperature was slowly raised to 80-90 °c for 4H and 90-95 °c for 6H. Cooling, upper layer of acid water can be applied. The lower layer solid was washed with water and filtered. The filter cake was added with toluene and heated under reflux for half an hour. Filter while hot. The filtrate was cooled to below room temperature. The crystals were filtered off and dried below 100 °c to give P-Toluic acid, melting point 180-181 °c. The yield was more than 50%. P-methylbenzoic acid may also be obtained from the oxidation of p-xylene. In the presence of cobalt naphthenate, xylene is oxidized with air, reacted at 110-115 ° C. For 20h, cooled to room temperature, filtered, and the filter cake is washed with xylene and dried. The yield of this method was 40%. 2. Bromination p-methyl benzoic acid was added to the reaction pot and Chlorobenzene was dissolved, and bromine was added and slowly heated to reflux. At the end of the reaction, it was cooled to 70 ° C., hydrogen bromide was drained off, cooling was continued to below room temperature, filtration was performed, and the filter cake was washed with chlorobenzene and dried to obtain p-bromomethyl benzoic acid. The yield was more than 75%. Purposes: pharmaceutical intermediates. |
Last Update：2024-04-09 02:00:10
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