2-Nitrobenzenepropanoic acid
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2-Nitrobenzenepropanoic acid
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CAS No:
2001-32-3
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Formula:
C9H9NO4
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Chemical Name:
2-Nitrobenzenepropanoic acid
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Synonyms:
Benzenepropanoic acid,2-nitro-;Hydrocinnamic acid,o-nitro-;2-Nitrobenzenepropanoic acid;3-o-Nitrophenylpropionic acid;3-(2-Nitrophenyl)propanoic acid;NSC 99344;3-(o-Nitrophenyl)propanoic acid
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CAS No:
2-Nitrobenzenepropanoic acid Basic Attributes
195.17
195.17
217-889-8
99344
DTXSID00173824
2916399090
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
2-Nitrobenzenepropanoic acid Use and Manufacturing
In a single necked round-bottomed flask (2 L), step-a product (8.7g, 0.029 mol), hydrochloric acid (131 mL, 6N) and acetic acid (131 mL) were charged. The reaction mixture was refluxed for 48 hours. The progress of the reaction was checked by TLC. The reaction mixture was basified with sodium hydroxide (500 mL, 6M) and was extracted with ethyl acetate (3 x 250 mL). The organic part was dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The crude product was purified by column chromatography (silica gel: 100-200 mesh, eluent: 40percent ethyl acetate in hexane) to afford the pure compound (5.4 g, 94 percent yield).General procedure: NEt3 (56.6 g, 0.56 mol) was added dropwise to stirred formicacid (64.4 g, 1.4 mol) at 5 8C. To the resulting reagent were addedDMF (150 ml), Meldrum’s acid (57.6 g, 0.4 mol) and aldehyde 2a–c(60.4 g, 0.4 mol). The reaction mixture was heated at reflux for 4 h.The solvent was evaporated under vacuum.The residue was triturated with water (1000 ml) and acidifiedwith conc. aq HCl to pH = 2. The formed product was filtered off, dried on air, and crystallized from EtOAc (3a) or CCl4 (3b, c) toobtain the pure material.
Computed Properties
Molecular Weight:195.17
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:195.05315777
Monoisotopic Mass:195.05315777
Topological Polar Surface Area:83.1
Heavy Atom Count:14
Complexity:223
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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