4-Bromo-3-chlorobenzoic acid
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4-Bromo-3-chlorobenzoic acid
structure -
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CAS No:
25118-59-6
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Formula:
Pls see the Details
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Chemical Name:
4-Bromo-3-chlorobenzoic acid
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CAS No:
Safety Information
Ⅲ
UN 2811 6.1/PG 3
3
22-50/53
60-61
Xn,N,Xi
P273-P301 + P310
H301-H400
|Danger|H301 (88.64%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P273, P280, P301+P310, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P391, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-3-chlorobenzoic acid Use and Manufacturing
General procedure: To a solution of intermediate 14a (1g, 5.13mmol), 3-formylbenzoic acid (0.85g, 5.64mmol), and HATU (2.92g, 7.69mmol) in DMF (15mL) was added DIPEA (3.31g, 25.63mmol). The mixture was stirred at room temperature for 3h. After that time, the solution was poured into water. The precipitate was filtered off to give a residue, which was triturated with ether to give compound 15a (1.37g, 81.7%).[0480] Step 1: Synthesis of (4-bromo-3-chlorophenyl)(4-hydroxypiperidin-1-yl)methanone. To a stirred solution of 3-chloro-4-bromo benzoic acid (4-hydroxypiperidine (1.71 g, 16.98 mmol) was added, and the mixture stirred at rt for 16 h. The progress of the reaction was monitored by TLC, and when complete it was cooled to 0 C, water (300 mL) was added, and the whole was extracted with ethyl acetate. The combined ethyl acetate layers were washed with brine, dried over sodium sulfate, filtered and concentrated. The crude compound was purified by silica gel column chromatography, eluting with 0-80% ethyl acetate in petroleum ether to give (4-bromo- 3-chlorophenyl)(4-hydroxypiperidin-1-yl)methanone (l.lg, 41%).
Computed Properties
Molecular Weight:235.46
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:233.90832
Monoisotopic Mass:233.90832
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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