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CAS No.: | 53339-53-0 |
---|---|
Name: | 4-Mercaptobenzyl alcohol |
Article Data: | 28 |
Molecular Structure: | |
Formula: | C7H8OS |
Molecular Weight: | 140.206 |
Synonyms: | Benzylalcohol, p-mercapto- (7CI);(4-Mercaptophenyl)methanol;4-(Hydroxymethyl)thiophenol;4-Mercaptobenzyl alcohol;p-Mercaptobenzyl alcohol; |
Density: | 1.21 g/cm3 |
Melting Point: | 52-54 °C |
Boiling Point: | 277.7 °C at 760 mmHg |
Flash Point: | 121.8 °C |
Appearance: | White Crystal |
PSA: | 59.03000 |
LogP: | 1.46760 |
4-mercaptobenzoic acid
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 6h; Inert atmosphere; | 97% |
With lithium aluminium tetrahydride In tetrahydrofuran for 16.5h; Inert atmosphere; Reflux; | 93% |
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 16h; Inert atmosphere; | 82% |
4-iodo-benzyl alcohol
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
Stage #1: 4-iodo-benzyl alcohol With copper(l) iodide; potassium carbonate; sulfur In N,N-dimethyl-formamide at 90℃; for 12h; Inert atmosphere; Stage #2: With sodium tetrahydroborate In N,N-dimethyl-formamide at 40℃; Inert atmosphere; Cooling with ice; | 89% |
4-(pentafluoro-λ6-sulphanyl)benzoic acid
A
[4-(pentafluoro-λ6-sulfanyl)phenyl]methanol
B
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran at -5 - 20℃; | A 81% B n/a |
dimethyl 4,4'-dithiobisbenzoate
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether for 1h; Ambient temperature; | 71% |
diethyl 4,4'-dithiobis
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride; diethyl ether |
4-(methylthio)benzyl alcohol
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
Yield given. Multistep reaction; |
methyl 4-mercaptobenzoate
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride |
S-(4-carbomethoxyphenyl) N,N-dimethylthiocarbamate
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: aq. KOH / methanol 2: 51 percent / LiAlH4 / tetrahydrofuran / 14 h View Scheme |
4,4'-Dithiobisbenzoic acid
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1.) SOCl2, 2.) Et3N / 1.) reflux, 2 h, 2.) Et2O, reflux, 2 h 2: 71 percent / LiAlH4 / diethyl ether; tetrahydrofuran / 1 h / Ambient temperature View Scheme | |
Multi-step reaction with 2 steps 2: LiAlH4; diethyl ether View Scheme |
4-amino-benzoic acid
4-mercaptobenzyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: (i) aq. HCl, NaNO2, (ii) potassium ethyl xanthate, (iii) KOH, EtOH 2: HCl 3: LiAlH4 View Scheme |
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The 4-Mercaptobenzyl alcohol is an organic compound with the formula C7H8OS. The IUPAC name of this chemical is (4-sulfanylphenyl)methanol. With the CAS registry number 53339-53-0, it is also named as benzenemethanol, 4-mercapto-. The product's categories are Thiol; Benzhydrols, Benzyl & Special Alcohols; Phenol & Thiophenol & Mercaptan; Aromatics Compounds; Aromatics; Sulfur & Selenium Compounds. Besides, it is a white crystal.
Physical properties about 4-Mercaptobenzyl alcohol are: (1)ACD/LogP: 1.34; (2)ACD/LogD (pH 5.5): 1.28; (3)ACD/LogD (pH 7.4): 0.23; (4)ACD/BCF (pH 5.5): 5.31; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 110.49; (7)ACD/KOC (pH 7.4): 9.93; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 34.53 Å2; (12)Index of Refraction: 1.623; (13)Molar Refractivity: 40.87 cm3; (14)Molar Volume: 115.8 cm3; (15)Polarizability: 16.2×10-24cm3; (16)Surface Tension: 50.8 dyne/cm; (17)Density: 1.21 g/cm3; (18)Flash Point: 121.8 °C; (19)Enthalpy of Vaporization: 54.54 kJ/mol; (20)Boiling Point: 277.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00213 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCc1ccc(S)cc1
(2)InChI: InChI=1/C7H8OS/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
(3)InChIKey: XBKHQENGCLDART-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H8OS/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
(5)Std. InChIKey: XBKHQENGCLDART-UHFFFAOYSA-N