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| CAS No.: | 16419-60-6 |
|---|---|
| Name: | 2-Tolylboronic acid |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C7H9BO2 |
| Molecular Weight: | 135.958 |
| Synonyms: | Boronicacid, (2-methylphenyl)- (9CI);o-Tolueneboronic acid (7CI,8CI);(2-Tolyl)boronic acid;2-Methyl-1-phenylboronic acid;2-Methylbenzeneboronicacid;2-Methylphenylboronic acid;2-Tolueneboronic acid;o-Boronotoluene;o-Methylphenylboronic acid;o-Tolylboronic acid; |
| EINECS: | -0 |
| Density: | 1.1 g/cm3 |
| Melting Point: | 162-164 °C(lit.) |
| Boiling Point: | 283.4 °C at 760 mmHg |
| Flash Point: | 125.2 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | beige crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 40.46000 |
| LogP: | -0.32520 |
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2-methylphenylboronic acid pinacol ester
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-methylphenylboronic acid pinacol ester With potassium hydrogen difluoride In methanol at 20℃; for 0.25h; Stage #2: With chloro-trimethyl-silane; water In acetonitrile for 1h; | 100% |
| With hydrogenchloride; polystyrene boronic acid In acetonitrile at 20℃; for 18h; | 90% |
- 95-49-8
2-methylchlorobenzene
A
- 605-39-0
2,2'-dimethyl-1,1'-biphenyl
B
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| With cesium fluoride; Pd(dba)2 In toluene | A n/a B 97% |
- 95-46-5
2-methylphenyl bromide
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-methylphenyl bromide With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: With Trimethyl borate In tetrahydrofuran at -78 - 20℃; | 92% |
| Stage #1: 2-methylphenyl bromide With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; diisopropopylaminoborane; triethylamine; triphenylphosphine In tetrahydrofuran at 65℃; for 12h; Alcaraz-Vaultier borylation; Inert atmosphere; Stage #2: With methanol In tetrahydrofuran at 0℃; Inert atmosphere; Further stages; | 35% |
| With n-butyllithium; Triisopropyl borate |
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| With iron(III) chloride; water In tetrahydrofuran at 20℃; for 0.5h; | 92% |
| With water; silica gel at 20℃; for 1h; Inert atmosphere; | 61% |
- 932-31-0
ortho-tolylmagnesium bromide
- 22092-92-8
diisopropopylaminoborane
- 7732-18-5
water
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: ortho-tolylmagnesium bromide; diisopropopylaminoborane In tetrahydrofuran at 0℃; for 1h; Inert atmosphere; Stage #2: water With hydrogenchloride In tetrahydrofuran at 0℃; for 0.583333h; Inert atmosphere; | 88% |
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; | 88% |
- 121-43-7
Trimethyl borate
- 5419-55-6
Triisopropyl borate
- 95-46-5
2-methylphenyl bromide
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: Triisopropyl borate; 2-methylphenyl bromide With magnesium; ethylene dibromide In tetrahydrofuran at 40 - 60℃; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran for 6h; Inert atmosphere; Reflux; | 85% |
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(2-tolyl)tributyltin
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| With borane; water In tetrahydrofuran for 1h; Heating; | 83% |
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-methylphenyl N-methyliminodiacetic acid borate With sodium hydroxide In tetrahydrofuran for 0.416667h; Stage #2: In aq. phosphate buffer; diethyl ether pH=7; | 82% |
- 66107-34-4
2-methylphenyl triflate
- 16419-60-6
2-Methylphenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-methylphenyl triflate With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; diisopropopylaminoborane; triethylamine; triphenylphosphine In tetrahydrofuran at 65℃; for 12h; Alcaraz-Vaultier borylation; Inert atmosphere; Stage #2: With methanol In tetrahydrofuran at 0℃; Inert atmosphere; Further stages; | 78% |
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Specification
The Boronicacid, B-(2-methylphenyl)-, with the CAS registry number 16419-60-6, is also known as o-Tolylboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Boronic Acid series; Boron, Nitrile, Thio,& TM-Cpds; Substituted Boronic Acids; Aryl; Organoborons; B (Classes of Boron Compounds); Chiral Chemicals; Organic or Inorganic Borate. This chemical's molecular formula is C7H9BO2 and molecular weight is 135.96. What's more, its systematic name is (2-methylphenyl)boronic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from strong oxides.
Physical properties of Boronicacid, B-(2-methylphenyl)- are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 21.24; (6)ACD/BCF (pH 7.4): 20.01; (7)ACD/KOC (pH 5.5): 310.1; (8)ACD/KOC (pH 7.4): 292.16; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 37.91 cm3; (15)Molar Volume: 123.1 cm3; (16)Polarizability: 15.02×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 125.2 °C; (20)Enthalpy of Vaporization: 55.17 kJ/mol; (21)Boiling Point: 283.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00149 mmHg at 25°C.
Uses of Boronicacid, B-(2-methylphenyl)-: it can be used to produce 3-o-tolyl-chromen-4-one by heating. It will need reagent 2 M Na2CO3 and solvents H2O, benzene with the reaction time of 6 hours. This reaction will also need catalyst tetrakis(triphenylphosphine)palladium. The yield is about 94%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1ccccc1C
(2)Std. InChI: InChI=1S/C7H9BO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5,9-10H,1H3
(3)Std. InChIKey: NSJVYHOPHZMZPN-UHFFFAOYSA-N