4-(4-Phenylbutoxy)benzoicacid
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4-(4-Phenylbutoxy)benzoicacid
structure -
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CAS No:
30131-16-9
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Formula:
C17H18O3
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Chemical Name:
4-(4-Phenylbutoxy)benzoicacid
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Synonyms:
4-(4-Phenylbutoxy)be;P-Phenylbutoxybenzoicacid;4-(4-PHENYLBUTOXY)BENZOICACID;Benzoicacid,4-(4-phenylbutoxy)-;4-(4-phenylbutoxy)benzoicacid(intermediateofpranlukast)
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CAS No:
Characteristics
46.5
5
White crystalline powder
1.1±0.1 g/cm3
129.0 to 133.0 °C
438°C at 760 mmHg
166.7±17.5 °C
1.577
Safety Information
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
4-(4-Phenylbutoxy)benzoicacid Use and Manufacturing
(1) thermal reaction: to the base KOH, adding amount is 47.2g (content is 95.0percent, 0 . 8mol), the reaction temperature is 120 °C, the reaction time is 3h, other operation with the embodiment 1; (2) condensation reaction: with the embodiment 1, as shown in formula (IV) of the obtained 4-( benzene butoxy) benzoate object nitrile oil 101.9g, the purity of 96.2percent (GC), molar yield of 97.5percent (to 4-chlorobenzene nitrile idea); (3) alcoholysis reaction: the above-mentioned is obtained by reacting 4-( benzene butoxy) nitrile oil -benzoate (101.9g, the purity of 96.2percent, 0 . 390mol) adding 713.3g water-free methanol, the reaction temperature to 60 °C, alcoholysis reaction time to 6h, other operation with the embodiment 5, is shown as formula (V) as shown in 4-( benzene butoxy) benzoic acid armor ester oil objects 110.5g, the purity of 98.8percent (GC), the molar yield 98.4percent (to 4-( benzene butoxy) benzonitrile nitrile idea); (4) the hydrolysis reaction of the alcoholysis after: the above-mentioned reaction of the 4-( benzene butoxy) benzoic acid ethyl ester oil objects (116.3g, the purity of 98.8percent, 0 . 384mol) into 200 ml water, an aqueous solution of solid KOH adjusted to pH 14, the temperature is increased to 80 °C hydrolysis reaction 3h after cooling to room temperature, adjusted by adding concentrated hydrochloric acid to pH 2 after precipitating a large amount of white solid, filtering, the water washing of the filter cake to neutral pH, hot air drying, to obtain the formula (I) indicated by 4-( benzene butoxy) benzoic acid white crystal 79.1g, melting point 130-131°C, molar yield 98.7percent (4-( benzene butoxy) benzonitrile nitrile idea), purity 99.3percent (HPLC).((1) thermal reaction: the four port in the clean and dry in the reaction bottle, filled with stirring and reflux condenser, to reaction bottle 151g phenyltheophylline butanol (content is 99.0percent, 1mol), then with according to benzene CH Into a 500 ml four-necked flask, nitrogen was added for protection, and 75 g of 1-chloro-4-phenylbutane, 69 g of p-hydroxybenzoic acid, 65 g of potassium carbonate, 175 g of xylene, and 0.75 g of polyethylene glycol were added. After refluxing at 130~140 °C for 24h, after high-performance liquid chromatography (HPLC), the temperature is lowered to room temperature, 1~5percent liquid alkali is added for washing, xylene is concentrated, methanol is added to dissolve, and the reaction temperature is adjusted to be less than At 20 ° C, filtration, partial concentration of methanol, and filtration under reduced temperature gave p-butoxybenzoic acid with a molar yield of 85.2percent and a purity of 98.56percent (detected by high performance liquid chromatography (HPLC)). The synthesis process in the embodiment is simple in steps and convenient in operation, and avoids the production of the highly toxic intermediate phenylbutane bromide and a large amount of waste water in the synthesis process, so that the environment is friendly and the production cost is saved, and the pair obtained by the process is synthesized. Phenylbutoxybenzoic acid has high purity and is suitable for large-scale industrial production
Computed Properties
Molecular Weight:270.32
XLogP3:5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:7
Exact Mass:270.125594432
Monoisotopic Mass:270.125594432
Topological Polar Surface Area:46.5
Heavy Atom Count:20
Complexity:276
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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