2-Chloro-6-methylbenzoic acid
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2-Chloro-6-methylbenzoic acid
structure -
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CAS No:
21327-86-6
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Formula:
C8H7ClO2
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Chemical Name:
2-Chloro-6-methylbenzoic acid
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Synonyms:
Benzoic acid,2-chloro-6-methyl-;o-Toluic acid,6-chloro-;2-Chloro-6-methylbenzoic acid
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CAS No:
Characteristics
37.3
2.3
White powder
1.3±0.1 g/cm3
108 °C
289.9°C at 760 mmHg
129.2±21.8 °C
1.573
0.000984mmHg at 25°C
Safety Information
IRRITANT
36/37/38-41-22
26-36-39
XU1645100
Xi,Xn
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Danger|H302 (82.61%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 46 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Chloro-6-methylbenzoic 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 Omnifit
Computed Properties
Molecular Weight:170.59
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:170.0134572
Monoisotopic Mass:170.0134572
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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