4-Ethyl-3-nitrobenzoic acid
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4-Ethyl-3-nitrobenzoic acid
structure -
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CAS No:
103440-95-5
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Formula:
C9H9NO4
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Chemical Name:
4-Ethyl-3-nitrobenzoic acid
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CAS No:
Characteristics
83.1
2.1
white crystal powder
1.3±0.1 g/cm3
336°C at 760 mmHg
147.7±14.4 °C
1.587
0mmHg at 25°C
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
4-Ethyl-3-nitrobenzoic acid Use and Manufacturing
4-Ethyl-benzoic acid (15g, 100mmol) was dissolved in concentrated sulfuric acid (80ml), and the solution was stirred for 2 hours while adding dropwise nitric acid (40ml) at 0. The reaction solution was added to ice water and resulting solids were filtered and dried to obtain the title compound (20g, 100percent).[1154] NMR:A. 4-ethyl-3-nitrobenzoic aci [00686] To a suspension of 4-ethyl benzoic acid (4.53 g, 30.16 mmol) in concentrated sulfuric acid (24 mL) at 0°C was added nitric acid (12 mL). The mixture was stirred for 1.5 h at 0°C. Poured into ice water, filtered and dried the solid to give 5.79 g of the title compound (98percent). 1H NMR (400 MHz, DMSO-dTo a solution (8 mL) of 4-ethylbenzoic acid (1.50 g) in concentrated sulfuric acid was slowly added concentrated nitric acid (4 mL) at 0°C and the mixture was stirred for 1.5 hrs. The reaction mixture was poured into ice water. The precipitates were collected by filtration and dried to give the title compound as a pale yellow powder (1.87 g, yield 96percent). 1H NMR (300 MHz, CDC13) 8 ppm : 1.33 (t, J = 7.5 Hz, 3 H), 3.00 (q, J = 7.4 HZ, 2 H), 7. 51 (d, J = 8.1 HZ, 1 H), 8. 23 (dd, J = 8.1, 1.7 Hz, 1 H), 8.59 (d, J = 1.2 Hz, 1 H).4-Ethylbenzoic acid 23 (50 g, 0.33 mol) was added slowly to HNOFuming nitric acid (90percent) (150 ml) was cooled with stirring to -10° C. and 4-ethyl benzoic acid (72) (30 g, 0.2 moles; Sigma-Aldrich) was added slowly over 30 min directly into the sitting solution (1.33 mmol/ml of (72) to fuming nitric acid). Preparation Example 39-1 A round bottom flask equipped with a magnetic stirrer bar was charged with HNOStep 1: 4-ethyl-3-nitro-benzoic acidConcentrated nitric acid (80 mL)was cooled to approximately 0 - 5°C in an ice bath and 4- ethyl benzoic acid (1O g, 66.59 mmol) was added portionwise. The resultant mixture was allowed to warm up to ambient temperature and the reaction mixture was stirred for approx. 72 hrs. It was then warmed to 6OIntermediate P 4-[l-(3-amino-4-ethyl-benzoyl)-4-piperidyl]benzonitrile4-ethyl-3-nitro-benzoic acidConcentrated nitric acid (80 mL)was cooled to approximately 0 - 5°C in an ice bath and 4- ethyl benzoic acid (1O g, 66.59 mmol) was added portionwise. The resultant mixture was allowed to warm up to ambient temperature and the reaction mixture was stirred for approx. 72 hrs. It was then warmed to 60°C at which it was maintained overnight at this temperature.The reaction mixture was quenched into ice / water (200 mL) and the resulting precipitate isolated by filtration and washed with water to give the title compounds as a colourless
Computed Properties
Molecular Weight:195.17
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:195.05315777
Monoisotopic Mass:195.05315777
Topological Polar Surface Area:83.1
Heavy Atom Count:14
Complexity:236
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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