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4-Isopropylresorcinol

4-Isopropylresorcinol structure

CAS No:
23504-03-2
Formula:
C9H12O2
Chemical Name:
4-Isopropylresorcinol
Synonyms:
1,3-Benzenediol,4-(1-methylethyl)-;Resorcinol,4-isopropyl-;4-(1-Methylethyl)-1,3-benzenediol;4-Isopropyl-1,3-benzenediol;4-Isopropylresorcinol;2,4-Dihydroxy-1-isopropylbenzene
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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4-Isopropylresorcinol Basic Attributes

Molecular Weight：

152.19038

Exact Mass：

152.19

EC Number：

245-703-5

DSSTox ID：

DTXSID40178070

HScode：

2907299090

Characteristics

PSA：

40.5

Density：

1.1±0.1 g/cm3

Melting Point：

105 °C

Boiling Point：

114 °C @ Press: 0.2 Torr

Flash Point：

133.8±13.6 °C

Refractive Index：

1.562

Safety Information

Hazard category：

IRRITANT

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

4-Isopropylresorcinol Use and Manufacturing

A mixture of compound 17 (3 g, 9.08 mmol) and 10 percent Pd/C (30 wt percent) in EtOH (48 mL) was stirred under H2 gas at ambient temperature for 18 h. The solid was filtered through a pad of Celite, washed with MeOH and concentrated under reduced pressure. The crude residue was purified by flash column chromatography on silica gel (EtOAc: Hexane = 1: 1) to give compound 18 as a white crystalline solid (1.35 g, 98 percent). This compound was previously reported.3 mp: 87~89 . 1H NMR (400 MHz, DMSO-d6) δ 9.02 (s, 1H), 8.90 (s, 1H), 6.85 (d, J = 8.2 Hz, 1H), 6.26 (d, J = 2.7 Hz, 1H), 6.16 (dd, J = 8.2, 2.3 Hz, 1H), 3.16-2.98 (m, 1H), 1.18-1.04 (s, 6H); 13C NMR (100 MHz, DMSO-d6) δ 155.59, 154.78, 125.87, 124.56, 105.67, 102.11, 25.52, 22.64. ESI-MS: m/z =170 (M + H2O)+.Step 12d: Compound 63 (466g, 1.4mol) was dissolved in mixed solvent of dichloromethane/ ethanol (1:50, v/v), followed the addition of 10percent palladium on carbon (100g). The mixture was stirred at 60C) Compound 24C (466 g, 1.4 mol)Was dissolved in a mixed solvent of dichloromethane and ethanol (1:50)10percent palladium on charcoal (100 g) was added, At 60 , 20 atm hydrogen pressure, The reaction was carried out for 8 hours.After removing the catalyst by suction filtration, Silica gel column to obtain 178 g of a white solid, Yield 82.9percent.Was added in a 2L autoclave I-3 (350.00g, 1.06mol), 35g of 10percent palladium on carbon, formic acid ImL, 1L ethanol, and Hydrogen then reaction was heated to 78 deg C and held for two days. After completion of the reaction was cooled to room temperature, the reaction mixture was suction filtered through Celite in a Buchner funnel, washed with ethanol containing filtrate was collected, the organic solvent was removed by rotary evaporation, a white solid was finally obtained 130g after purification by a silica gel column, i.e. the compound I- 4, in 80percent yieldThe material compound, 4-isopropyl-benzene-1, 3-diol (IM0-a) was synthesized by the method according to WO 04/72051 (Patent Document 6).

Computed Properties

Molecular Weight:152.19
XLogP3:2.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:152.083729621
Monoisotopic Mass:152.083729621
Topological Polar Surface Area:40.5
Heavy Atom Count:11
Complexity:123
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-Isopropylresorcinol

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