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| CAS No.: | 63503-60-6 |
|---|---|
| Name: | 3-Chlorophenylboronic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C6H6BClO2 |
| Molecular Weight: | 156.376 |
| Synonyms: | Benzeneboronicacid, m-chloro- (6CI,7CI);Boronic acid, (3-chlorophenyl)- (9CI);(3-Chlorophenyl)boronic acid;(m-Chlorophenyl)boronic acid;m-Chlorobenzeneboronic acid; |
| EINECS: | 628-786-6 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 185-189 °C(lit.) |
| Boiling Point: | 311.4 °C at 760 mmHg |
| Flash Point: | 142.1 °C |
| Solubility: | Slightly soluble in water. soluble in ether, tetrahydrofuran,, dimethyl sulfoxide, dimethyl formamide, methanol. |
| Appearance: | white to light yellow-green crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37/39-26 |
| PSA: | 40.46000 |
| LogP: | 0.01980 |
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| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-chlorobenzene With n-butyllithium In tetrahydrofuran; hexane at -30℃; Inert atmosphere; Flow reactor; Stage #2: Trimethyl borate In tetrahydrofuran; hexane at -30℃; Inert atmosphere; Flow reactor; | 97% |
| Stage #1: 1-bromo-3-chlorobenzene With isopropylmagnesium chloride; lithium chloride; 3-butyl-1-methylimidazolium acetate In tetrahydrofuran at 5 - 10℃; for 3h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at 0℃; for 4h; Inert atmosphere; Stage #3: With hydrogenchloride In water at 5℃; for 0.5h; Inert atmosphere; | 66.43 g |
| Conditions | Yield |
|---|---|
| With water In tetrahydrofuran slow addn. of 10 mmol of the Grignard reagent to a stirred soln. of borane in THF (40 mmol); the mixt. was poured into ice-water and acidified with 10% HCl;; extn. into ether three-times; the combined extracts were dried over NaSO4; removal of solvent under reduced pressure; trituration with petroleum ether; recrystn. from H2O;; | 82% |
- 108-37-2
1-bromo-3-chlorobenzene
- 63503-60-6
3-chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-chlorobenzene With n-butyllithium In tetrahydrofuran; hexane Inert atmosphere; Stage #2: With Trimethyl borate In tetrahydrofuran; hexane Inert atmosphere; | 57% |
| With Trimethyl borate | |
| With Trimethyl borate |
- 63503-60-6
3-chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid In ethanol; toluene at 0 - 40℃; Solvent; Reagent/catalyst; | 57% |
| With water at 98℃; for 2h; | 14.37 g |
- 36229-42-2
(3-chlorophenyl)magnesium bromide
- 63503-60-6
3-chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| With boron trifluoride |
- 625-99-0
3-iodochlorobenzene
- 63503-60-6
3-chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| (i) (UV-irradiation), BBr3, (ii) aq. NaOH; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With water; magnesium In tetrahydrofuran a 2.0 M soln. of borane (40 mmol) in THF was added to flame dried Mg turnings (12 mmol) at 0°C; slow addn. of the aryl bromide (10 mmol)in THF; stirring at room temp. for 12-16 h; the mixt. was poured into ice-water and acidified with 10% HCl;; extn. into ether three-times; the combined extracts were dried over NaSO4; removal of solvent under reduced pressure; trituration with petroleum ether; recrystn. from H2O;; |
- 108-37-2
1-bromo-3-chlorobenzene
- 121-43-7
Trimethyl borate
A
- 63503-60-6
3-chlorophenylboronic acid
B
- 89598-96-9
(3-bromophenyl)boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-chlorobenzene With n-butyllithium In tetrahydrofuran; hexane at -78 - -70℃; for 0.5h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at -70℃; for 4h; Stage #3: With hydrogenchloride In water Overall yield = 24.6 g; |
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-chlorobenzene With iodine; magnesium In tetrahydrofuran for 5h; Inert atmosphere; Reflux; Stage #2: Triisopropyl borate In tetrahydrofuran at -40 - 0℃; Inert atmosphere; Stage #3: With water at 98℃; for 2h; Inert atmosphere; |
- 108-37-2
1-bromo-3-chlorobenzene
- 688-74-4
boric acid tributyl ester
- 63503-60-6
3-chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-chlorobenzene With iodine; magnesium In tetrahydrofuran for 5h; Inert atmosphere; Reflux; Stage #2: boric acid tributyl ester In tetrahydrofuran at -40 - 0℃; Inert atmosphere; Stage #3: With water at 98℃; for 2h; Inert atmosphere; |
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Specification
The Boronicacid, B-(3-chlorophenyl)-, with the CAS registry number 63503-60-6, is also known as m-Chlorobenzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Boronic Acid series; Substituted Boronic Acids; Boronic Acid; Aryl; Halogenated; Organoborons; B (Classes of Boron Compounds); Boronic Acids and Derivatives. This chemical's molecular formula is C6H6BClO2 and molecular weight is 156.37. What's more, its systematic name is (3-chlorophenyl)boronic acid. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of Boronicacid, B-(3-chlorophenyl)- are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 26.69; (6)ACD/BCF (pH 7.4): 15.81; (7)ACD/KOC (pH 5.5): 364.3; (8)ACD/KOC (pH 7.4): 215.88; (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: 1.557; (14)Molar Refractivity: 38.11 cm3; (15)Molar Volume: 118.3 cm3; (16)Polarizability: 15.11×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 142.1 °C; (20)Enthalpy of Vaporization: 58.32 kJ/mol; (21)Boiling Point: 311.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000242 mmHg at 25°C.
Uses of Boronicacid, B-(3-chlorophenyl)-: it can be used to produce 1-bromo-3-chloro-benzene at the temperature of 81 °C. It will need reagent NBS and solvent acetonitrile with the reaction time of 8 hours. The yield is about 59%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. 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: Clc1cccc(B(O)O)c1
(2)Std. InChI: InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
(3)Std. InChIKey: SDEAGACSNFSZCU-UHFFFAOYSA-N
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