3-(4-Chlorophenyl)pentanedioic acid
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3-(4-Chlorophenyl)pentanedioic acid
structure -
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CAS No:
35271-74-0
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Formula:
C11H11ClO4
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Chemical Name:
3-(4-Chlorophenyl)pentanedioic acid
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Synonyms:
Pentanedioic acid,3-(4-chlorophenyl)-;Glutaric acid,3-(p-chlorophenyl)-;3-(4-Chlorophenyl)pentanedioic acid;β-(p-Chlorophenyl)glutaric acid;3-(4-Chlorophenyl)glutaric acid
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CAS No:
3-(4-Chlorophenyl)pentanedioic acid Basic Attributes
242.66
242.66
1976828
252-477-1
DTXSID80188759
2917399090
Characteristics
74.6
1.8
White Solid
1.4±0.1 g/cm3
166-168 °C @ Solvent: Water
394.4°C at 760 mmHg
192.3±23.7 °C
1.579
soluble in dimethyl sulfoxide. Slightly soluble in methanol.
Safety Information
IRRITANT
36/37/38
26-36
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, P501
H302
|Warning|H302 (11.11%): 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|Aggregated GHS information provided by 9 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-(4-Chlorophenyl)pentanedioic acid Use and Manufacturing
Intermediates Π, Aqueous potassium hydroxide solution 420 ml (30 N), The elution reaction was carried out at 85 ~ 90 ° C for 2 h, and the reaction end point (developing agent: ethyl acetate - petroleum ether = 2: 3)After completion of the reaction, the mixture was cooled to room temperature, 400 ml of dichloromethane and 500 ml of deionized water were added. The mixture was stirred for 20 minutes. The layers were separated and the organic layer was discarded. The aqueous layer was adjusted to pH 1 to 2 with 6M hydrochloric acid , Filtered, the solid with water washing, vacuum 55 ~ 60 ° C for 5h, 157g white solid intermediate m, the yield of 86.4percent, mp: 166.5 ~ 167.3 ° C, Raw material intermediate a 720g, raw material intermediate b 1600g, ethanol 2.8L, potassium hydroxide 100g, 25 degree reaction for 6h were added to the three-necked flask. The system was suction filtered to give crude 3-(4-chlorophenyl) glutaric acid, purity (HPLC) 96.1%.(2) Purification of crude 3-(4-chlorophenyl)glutaric acid:The crude 3-(4-chlorophenyl)glutaric acid (600g) was added to 1.2kg of methyl isobutyl ketone, heated to 60 C to dissolve the solid, cooled to 10 C for 2 h, suction filtered, 50 decompression The purified white crystal product was 575 g, the yield was 95.8%, the purity (HPLC) was 99.9%, and the maximum single impurity was 0.02%.A suspension of trimethyl 2-(4-chlorophenyl)propane-1 , 1 , 3-tricarboxylate (3.0 g, 9.12 mmol) in 2 N NaOH (8 mL) was gently reluxed for 12 h at 90 C. The reaction mixture was cooled to rt and acidified with concentrated HCI to pH ~0 - 1 and then heated to 100 C for 12 h. The aqueous solution was distilled to remove most of the water and then extracted with EtOAc (2 x 30 mL), dried over anhydrous Na2S04, filtered and evaporated under reduced pressure to afford
Computed Properties
Molecular Weight:242.65
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:242.0345865
Monoisotopic Mass:242.0345865
Topological Polar Surface Area:74.6
Heavy Atom Count:16
Complexity:243
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-(4-Chlorophenyl)pentanedioic acid
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