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| CAS No.: | 98-80-6 |
|---|---|
| Name: | Phenylboronic acid |
| Article Data: | 195 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C6H7BO2 |
| Molecular Weight: | 121.931 |
| Synonyms: | Phenyldihydroxyborane;Borophenylic acid;Phenylboronic Acid (PBA);1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9;Dihydroxyphenylborane;Boric acid, phenyl-;boronic acid, phenyl-;4-16-00-01654 (Beilstein Handbook Reference);Usaf bo-2;Dihydroxy(phenyl)borane;Kyselina fenylborita [Czech];Acide phenylborique [French];T-500;Acide phenylborique;Benzeneboronic acid;Phenyl boronic acid;Phenylboronic acid 98%;phenyl-Boronic acid;Boronic acid,phenyl-; |
| EINECS: | 202-701-9 |
| Density: | 1.139 g/cm3 |
| Melting Point: | 216-219 °C(lit.) |
| Boiling Point: | 265.856 °C at 760 mmHg |
| Flash Point: | 114.586 °C |
| Solubility: | water: 10 g/L (20 °C ) |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, Xi, N
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 22-24/25-36/37/39-26-36 |
| PSA: | 40.46000 |
| LogP: | -0.63360 |
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- 24388-23-6
2-phenyl-4,4,5,5-tetramethyl-1,3,2-dioxoborole
- 98-80-6
phenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-phenyl-4,4,5,5-tetramethyl-1,3,2-dioxoborole With potassium hydrogen difluoride In methanol at 20℃; for 0.25h; Stage #2: With lithium hydroxide In acetonitrile at 20℃; for 20h; | 100% |
| With hydrogenchloride In water at 20℃; for 15h; | 100% |
| With polystyrene boronic acid; trifluoroacetic acid In acetonitrile for 18h; Heating; | 98% |
| Multi-step reaction with 2 steps 1: diethyl ether / 0.5 h / 20 °C 2: hydrogenchloride / water / 0.33 h View Scheme | |
| With dimyristoylphosphatidylcholine; water In dimethyl sulfoxide at 20℃; for 168h; |
| Conditions | Yield |
|---|---|
| With cesium fluoride; Pd(dba)2 In toluene | A n/a B 99% |
| Conditions | Yield |
|---|---|
| In methanol at 15℃; for 3h; Microwave irradiation; | 98% |
| Conditions | Yield |
|---|---|
| With montmorillonite K10 at 25℃; for 0.5h; Catalytic behavior; Reagent/catalyst; Temperature; | 97% |
| With 1H-imidazole; iron(III) chloride at 20℃; for 0.25h; Catalytic behavior; Solvent; Reagent/catalyst; Time; Inert atmosphere; | 87% |
| With glass or Cs2CO3 In tetrahydrofuran; water Kinetics; hydrolysis at 55°C in THF/H2O in the presence of glass powder or Cs2CO3; not isolated; |
- 13061-96-6
dihydroxy-methyl-borane
- 24388-23-6
2-phenyl-4,4,5,5-tetramethyl-1,3,2-dioxoborole
- 98-80-6
phenylboronic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; Reagent/catalyst; Solvent; | 97% |
| Conditions | Yield |
|---|---|
| With borane; water In tetrahydrofuran for 1h; Heating; | 96% |
| Conditions | Yield |
|---|---|
| at -78 - -45℃; | 95% |
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diisopropopylaminoborane
- 7732-18-5
water
- 100-58-3
phenylmagnesium bromide
- 98-80-6
phenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: diisopropopylaminoborane; phenylmagnesium bromide In tetrahydrofuran at 0℃; for 1h; Inert atmosphere; Stage #2: water With hydrogenchloride In tetrahydrofuran at 0℃; for 0.583333h; Inert atmosphere; | 95% |
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diisopropylamine borane
- 7732-18-5
water
- 100-58-3
phenylmagnesium bromide
- 98-80-6
phenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: diisopropylamine borane; phenylmagnesium bromide In tetrahydrofuran at 20℃; Stage #2: water In tetrahydrofuran; methanol | 95% |
| Conditions | Yield |
|---|---|
| excess acid addn. to soln. of Sb-compd., refluxing (3 h), volatile products collecting in cooled trap; products sepn. by ether; | A 94% B 92% |
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Specification
Phenylboronic acid is white powder and is commonly used in organic synthesis. Boronic acids are mild Lewis acids which are generally stable and easy to handle, making them important to organic synthesis. With the CAS NO.98-80-6, Phenylboronic acid is soluble in most polar organic solvents and is poorly soluble in hexanes and carbon tetrachloride. And it is also named as benzeneboronic acid.
Physical properties about Phenylboronic acid are: (1)ACD/LogP: 1.237; (2)ACD/LogD (pH 5.5): 1.24; (3)ACD/LogD (pH 7.4): 1.21; (4)ACD/BCF (pH 5.5): 5.12; (5)ACD/BCF (pH 7.4): 4.77; (6)ACD/KOC (pH 5.5): 112.04; (7)ACD/KOC (pH 7.4): 104.39; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.534; (12)Molar Refractivity: 33.288 cm3; (13)Molar Volume: 107.063 cm3; (14)Polarizability: 13.197 10-24cm3; (15)Surface Tension: 41.4830017089844 dyne/cm; (16)Density: 1.139 g/cm3; (17)Flash Point: 114.586 °C; (18)Enthalpy of Vaporization: 53.224 kJ/mol; (19)Boiling Point: 265.856 °C at 760 mmHg; (20)Vapour Pressure: 0.00400000018998981 mmHg at 25°C
Preparation of Phenylboronic acid: There are numerous methods to synthesize phenylboronic acid. One of the most common synthesis uses phenylmagnesium bromide and trimethyl borate to form the ester PhB(OMe)2, which is then hydrolyzed to the product.
PhMgBr + B(OMe)3 → PhB(OMe)2 + MeOMgBr
PhB(OMe)2 + H2O → PhB(OH)2 + MeOH
Uses of Phenylboronic acid: Phenylboronic acid is used in numerous cross coupling reactions. Phenylboronic acid is also used in biology schemes as receptors and sensors for carbohydrates, antimicrobial agents and enzyme inhibitors, neutron capture therapy for cancer, transmembrane transport, and bioconjugation and labeling of proteins and cell surface.
When you are using this chemical, please be cautious about it as the following:
1. Do not breathe dust;
2. Avoid contact with skin and eyes;
3. Wear suitable protective clothing, gloves and eye/face protection;
4. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H;
(2)InChIKey=HXITXNWTGFUOAU-UHFFFAOYSA-N;
(3)Smilesc1c(cccc1)B(O)O
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intravenous | 450mg/kg (450mg/kg) | Bulletin de l'Academie Nationale de Medicine Vol. 135, Pg. 314, 1951. | |
| guinea pig | LDLo | intraperitoneal | 284mg/kg (284mg/kg) | Bulletin de l'Academie Nationale de Medicine Vol. 135, Pg. 314, 1951. | |
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | intravenous | 221mg/kg (221mg/kg) | Acta Physiologica Polonica. Vol. 12, Pg. 173, 1961. | |
| rabbit | LDLo | oral | 600mg/kg (600mg/kg) | "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964. | |
| rabbit | LDLo | skin | 4500mg/kg (4500mg/kg) | "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964. | |
| rat | LD50 | oral | 740mg/kg (740mg/kg) | "Boron, Metallo-Boron Compounds and Boranes," Adams, R.M., ed., New York, John Wiley & Sons, Inc., 1964Vol. -, Pg. 693, 1964. |
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