4-Bromo-2-chlorobenzoic acid
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4-Bromo-2-chlorobenzoic acid
structure -
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CAS No:
59748-90-2
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Formula:
C7H4BrClO2
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Chemical Name:
4-Bromo-2-chlorobenzoic acid
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Synonyms:
Benzoic acid,4-bromo-2-chloro-;4-Bromo-2-chlorobenzoic acid;2-Chloro-4-bromobenzoic acid
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CAS No:
Characteristics
37.3
2.9
1.8±0.1 g/cm3
166-167 °C
319.1°C at 760 mmHg
146.8±23.7 °C
1.621
Refrigerator
Safety Information
IRRITANT
UN 2811 6.1/PG 3
3
22-50/53
60-61
Xn,N,Xi
Irritant
P273-P301 + P310-P305 + P351 + P338
H301-H319-H400
|Danger|H301 (86.67%): 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 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-2-chlorobenzoic acid Use and Manufacturing
General procedure: For a typical reaction, a Vapourtec 2R+ Series was used as the platform with a Vapourtec Gas/Liquid Membrane Reactor to load the carbon monoxide. The HPLC pump were both set at 0.125 mL/min, temperature of the reactor at 110 °C, pressure of CO at 15 bar with a back pressure regulator of 250 psi (17.24 bar). The system was left running for 2 h to reach steady state after which time the flow streams were switched to pass from the loops where the substrates and catalysts were loaded. The first loop (5 mL) was filled with a solution of palladium acetate (20 mg, 0.08 mmol), triphenylphosphine (48 mg, 0.168 mmol) in 6 mL of 1, 4-dioxane while the second loop (5 mL) was filled with a solution made from the ortho-substituted iodoarene substrate (1.68 mmol), triethylamine (0.272 g, 0.374 mL, 2.69 mmol) and water (0.505 g, 28 mmol) in 5.8 mL of 1, 4-dioxane. An OmnifitSynthesis of 4-Bromo-2-chlorobenzoic Acid (3)
Computed Properties
Molecular Weight:235.46
XLogP3:2.9
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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