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| CAS No.: | 237429-33-3 |
|---|---|
| Name: | 4-Mercaptophenylboronic acid |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C6H7BO2S |
| Molecular Weight: | 153.997 |
| Synonyms: | Boronicacid, (4-mercaptophenyl)- (9CI);(4-sulfanylphenyl)boronic acid; |
| Density: | 1.27 g/cm3 |
| Melting Point: | >230 °C(lit.) |
| Boiling Point: | 329.4 °C at 760 mmHg |
| Flash Point: | 153 °C |
| Safety: | 24/25 |
| PSA: | 79.26000 |
| LogP: | -0.34490 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 237429-34-4
4-[(dimethyl-tert-butyl-silyl)thio]-phenylboronic acid
- 237429-33-3
4-mercaptophenylboronic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane desilylation; | 88% |
- 76-05-1
trifluoroacetic acid
- 237429-34-4
4-[(dimethyl-tert-butyl-silyl)thio]-phenylboronic acid
- 237429-33-3
4-mercaptophenylboronic acid
| Conditions | Yield |
|---|---|
| In dichloromethane equimolar amts., stirring overnight; evapn. (reduced pressure), crystn. (water); | 88% |
- 106-53-6
para-bromobenzenethiol
- 237429-33-3
4-mercaptophenylboronic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: 92 percent / sodium hydride in oil / tetrahydrofuran / 14 h / 20 °C 2.1: n-butyl lithium / tetrahydrofuran; hexane / 0.25 h / -78 °C 2.2: 77 percent / tri-isopropyl borate / tetrahydrofuran / 4 h / -78 - -20 °C 3.1: 88 percent / trifluoroacetic acid / CH2Cl2 View Scheme |
- 153312-70-0
(4-bromophenylsulfanyl)-tert-butyldimethylsilane
- 237429-33-3
4-mercaptophenylboronic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: n-butyl lithium / tetrahydrofuran; hexane / 0.25 h / -78 °C 1.2: 77 percent / tri-isopropyl borate / tetrahydrofuran / 4 h / -78 - -20 °C 2.1: 88 percent / trifluoroacetic acid / CH2Cl2 View Scheme |
- 237429-33-3
4-mercaptophenylboronic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water pH=11 - 12; Large scale; | 1.93 kg |
- 76-09-5
2,3-dimethyl-2,3-butane diol
- 237429-33-3
4-mercaptophenylboronic acid
- 1029438-23-0
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol
| Conditions | Yield |
|---|---|
| With sodium sulfate at 20℃; for 16h; Inert atmosphere; | 100% |
| With magnesium sulfate In diethyl ether at 20℃; | 98% |
| With magnesium sulfate In cyclohexane at 20℃; | 98% |
- 105-36-2
ethyl bromoacetate
- 237429-33-3
4-mercaptophenylboronic acid
- 1211474-17-7
{4-[(2-ethoxy-2-oxoethyl)thio]phenyl}boronic acid
| Conditions | Yield |
|---|---|
| With potassium carbonate; sodium iodide In acetonitrile at 20℃; for 18h; | 100% |
- 76-84-6
triphenylmethyl alcohol
- 237429-33-3
4-mercaptophenylboronic acid
- 1310810-82-2
4-(tritylsulfanyl)phenylboronic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; for 1h; | 95% |
- 237429-33-3
4-mercaptophenylboronic acid
| Conditions | Yield |
|---|---|
| In dichloromethane at 40℃; for 0.5h; | 95% |
| Conditions | Yield |
|---|---|
| In toluene at 20℃; for 24h; Molecular sieve; Glovebox; | 94.8% |
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Specification
The Boronic acid,B-(4-mercaptophenyl)-, with the CAS registry number 237429-33-3, has the systematic name of (4-sulfanylphenyl)boronic acid. It belongs to the following product categories: Benzene Series; Boronic Acid; Aryl; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids. And the molecular formula of the chemical is C6H7BO2S.
The characteristics of Boronic acid,B-(4-mercaptophenyl)- are as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 11.58; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 182.9; (8)ACD/KOC (pH 7.4): 7.95; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.76 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 41.13 cm3; (15)Molar Volume: 121.1 cm3; (16)Polarizability: 16.3×10-24cm3; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 153 °C; (20)Enthalpy of Vaporization: 60.36 kJ/mol; (21)Boiling Point: 329.4 °C at 760 mmHg; (22)Vapour Pressure: 7.17E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)c1ccc(S)cc1
(2)InChI: InChI=1/C6H7BO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,8-10H
(3)InChIKey: AUVSUPMVIZXUOG-UHFFFAOYAO