3-(2-CARBOXYPHENYL)PROPIONICACID
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3-(2-CARBOXYPHENYL)PROPIONICACID
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CAS No:
776-79-4
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Formula:
C10H10O4
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Chemical Name:
3-(2-CARBOXYPHENYL)PROPIONICACID
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Synonyms:
NSC 16637;Tetralic acid;o-Carboxyhydrocinnamic acid;2-Carboxyhydrocinnamic acid;2-CARBOXYPHENYLPROPANOIC ACID;2-Carboxybenzenepropanic Acid;O-CARBOXYPHENYLPROPIONIC ACID;4-carboxybenzenepropanoic acid;2-CARBOXYBENZENEPROPANOIC ACID;Benzenepropanoic acid, 2-carboxy-
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CAS No:
Safety Information
NONH for all modes of transport
3
37/38-41
26-36
Xi
P261-P280-P305 + P351 + P338
H315-H318-H335
|Danger|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(2-CARBOXYPHENYL)PROPIONICACID Use and Manufacturing
About 10.01 g (51.6mmol) of 4, 150 ml of MeOH, and 2ml of 98% H2SO4 were added into a 250-ml flask and stirred for 2 h at ambient temperature. Then the solvent was removed, and 20ml of water and 40ml of1.0mol/l NaOH solution were added. The obtained mixture was stirred and adjusted to pH 8-9 with the saturated NaHCO3 solution. The solution was extracted with diethyl ether, and the organic phase was dried. The by product 5a was obtained as a little yellow liquid in 8% yield. 1H NMR(300 MHz, CDCl3) d: 2.68 (t, J 6.9Hz, 2H), 3.26 (t, J 6.9Hz, 2H), 3.65 (s, 3H), 3.89 (s, 3H), 7.24-7.29 (m, 2H), 7.40-7.45 (m, 1H), 7.89-7.92 (m, 1H).Then the water phase was acidified carefully with HCl to pH 1-2, and the precipitate appeared and was filtered. The solid was dried to give a white solid 5(9.37 g), yield 87%, m.p. 79-828C (79-818C [12]). 1H NMR (300 MHz, CDCl3)d: 2.72 (t, J 7.5 Hz, 2H), 3.36(t, J 7.5Hz, 2H), 3.68 (s, 3H), 7.26-7.32 (m, 2H), 7.47-7.52 (m, 1H), 8.07-8.10 (m, 1H), 12.00 (br, 1H).
Computed Properties
Molecular Weight:194.18
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:194.05790880
Monoisotopic Mass:194.05790880
Topological Polar Surface Area:74.6
Heavy Atom Count:14
Complexity:224
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-(2-CARBOXYPHENYL)PROPIONICACID
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