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CAS No.: | 501-92-8 |
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Name: | 4-ALLYLPHENOL |
Article Data: | 77 |
Molecular Structure: | |
Formula: | C9H10O |
Molecular Weight: | 134.178 |
Synonyms: | Phenol, 4-(2-propenyl)- (9CI);3-(p-Hydroxyphenyl)-1-propene;4-(2-Propenyl)phenol;NSC 290195;p-Hydroxyallylbenzene; |
EINECS: | 207-929-2 |
Density: | 1.014 g/cm3 |
Melting Point: | 15.8° |
Boiling Point: | 238 °C at 760 mmHg |
Flash Point: | 102.6 °C |
PSA: | 20.23000 |
LogP: | 2.12070 |
Conditions | Yield |
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With aluminium(III) iodide; diisopropyl-carbodiimide In acetonitrile at 80℃; for 18h; | 100% |
With boron tribromide In dichloromethane at 0℃; for 1h; Inert atmosphere; | 97.5% |
With dimethylsulfide; boron tribromide Heating; | 95% |
Conditions | Yield |
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With caesium carbonate In 2,2,2-trifluoroethanol for 14h; Irradiation; | 87% |
With caesium carbonate In 2,2,2-trifluoroethanol for 4h; Irradiation; Flow reactor; | 70% |
4-[3-(2-Nitro-phenylselanyl)-propyl]-phenol
4-(prop-2-enyl)phenol
Conditions | Yield |
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With dihydrogen peroxide In tetrahydrofuran at 40℃; for 3.5h; | 80% |
Conditions | Yield |
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Stage #1: p-ethoxyallylbenzene With aluminum (III) chloride; N,N-dimethyl-aniline In toluene at 100 - 110℃; for 2 - 3h; Stage #2: With hydrogenchloride; water In toluene at 20℃; pH=1 - 2; Product distribution / selectivity; | 80% |
Conditions | Yield |
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Stage #1: p-Iodophenol With dilithium tetra(tert-butyl)zincate In tetrahydrofuran at 40℃; for 2h; Stage #2: allyl bromide In tetrahydrofuran at 20℃; for 12h; | 79% |
Stage #1: p-Iodophenol With dilithium tetra(tert-butyl)zincate In tetrahydrofuran at -78 - 40℃; Inert atmosphere; Stage #2: allyl bromide In tetrahydrofuran at 20℃; for 12h; Inert atmosphere; chemoselective reaction; | 79% |
Conditions | Yield |
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With potassium carbonate In water at 135℃; for 0.3h; Suzuki-Miyaura Coupling; Microwave irradiation; Sealed tube; | 75% |
Conditions | Yield |
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In water; acetonitrile for 2.5h; Concentration; Irradiation; Flow reactor; | A 75% B 7 %Chromat. |
Conditions | Yield |
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{(norbornadiene)rhodium(I)(NCCH3)2}(PF6) In toluene at 0℃; for 24h; | 54% |
Conditions | Yield |
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Stage #1: Estragole With boron tribromide In dichloromethane at 0 - 20℃; for 3.75h; Inert atmosphere; Stage #2: With water In dichloromethane Inert atmosphere; | A 49% B 31% |
2-(4-(allyloxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(prop-2-enyl)phenol
Conditions | Yield |
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With C14H16N6; palladium diacetate; calcium hydroxide In N,N-dimethyl acetamide; water at 70℃; for 48h; Inert atmosphere; | 43% |
The Phenol,4-(2-propen-1-yl)-, with the CAS registry number 501-92-8 and EINECS registry number 207-929-2, has the systematic name of 4-allylphenol, and the IUPAC name of 4-prop-2-enylphenol. The molecular formula of the chemical is C9H10O.
The characteristics of Phenol,4-(2-propen-1-yl)- are as followings: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5 ; (5)#H bond acceptors: 1; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 20.23 Å2; (9)Index of Refraction: 1.548; (10)Molar Refractivity: 42.04 cm3; (11)Molar Volume: 132.2 cm3; (12)Polarizability: 16.66×10-24cm3; (13)Surface Tension: 37.6 dyne/cm; (14)Density: 1.014 g/cm3; (15)Flash Point: 102.6 °C; (16)Enthalpy of Vaporization: 49.41 kJ/mol; (17)Boiling Point: 238 °C at 760 mmHg; (18)Vapour Pressure: 0.0282 mmHg at 25°C.
Uses of Phenol,4-(2-propen-1-yl)-: It can react with 2-methyl-propene to produce 1-allyl-4-tert-butoxy-benzene. This reaction will need reagent CF3SO3H, and the menstruum CH2Cl2. The reaction time is 3 hours with temperature of -78°C, and the yield is about 96%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1ccc(CC=C)cc1
(2)InChI: InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
(3)InChIKey: RGIBXDHONMXTLI-UHFFFAOYAI