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| CAS No.: | 1679-18-1 |
|---|---|
| Name: | 4-Chlorophenylboronic acid |
| Article Data: | 51 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H6BClO2 |
| Molecular Weight: | 156.376 |
| Synonyms: | p-Chlorophenylboronic acid;(4-chlorophenyl)boronic acid;Boronic acid, (4-chlorophenyl)-;p-Chlorobenzeneboronic acid; |
| EINECS: | 216-845-5 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 284-289 °C(lit.) |
| Boiling Point: | 295.4 °C at 760 mmHg |
| Flash Point: | 132.4 °C |
| Solubility: | 2.5 g/100 mL |
| Appearance: | off-white to beige 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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4-chlorophenyl trifluoromethanesulfonate
- 1679-18-1
4-Chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 4-chlorophenyl trifluoromethanesulfonate 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; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: para-dichlorobenzene With iodine; magnesium In tetrahydrofuran; toluene at 60 - 65℃; for 2h; Grignard Reaction; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran; toluene at -20 - -15℃; for 2h; Solvent; Reagent/catalyst; Temperature; | 96.2% |
| Conditions | Yield |
|---|---|
| Stage #1: para-dichlorobenzene With iodine; magnesium In tetrahydrofuran; toluene at 60 - 65℃; for 0.5h; Grignard Reaction; Inert atmosphere; Stage #2: boric acid tributyl ester In tetrahydrofuran; toluene at -20 - -15℃; for 2h; | 95.1% |
| Conditions | Yield |
|---|---|
| Stage #1: bromochlorobenzene With n-butyllithium In tetrahydrofuran; hexane Inert atmosphere; Stage #2: With Trimethyl borate In tetrahydrofuran; hexane Inert atmosphere; | 90% |
| Stage #1: bromochlorobenzene With diisobutylaluminium hydride; magnesium; lithium chloride In tetrahydrofuran; toluene at 20℃; for 0.166667h; Inert atmosphere; Stage #2: With Trimethyl borate In tetrahydrofuran; toluene at 0℃; Inert atmosphere; Stage #3: With hydrogenchloride; water In tetrahydrofuran; toluene at 0℃; Inert atmosphere; | 81% |
| Stage #1: bromochlorobenzene With tert.-butyl lithium In tetrahydrofuran at -78℃; Stage #2: With Trimethyl borate In tetrahydrofuran at -78 - 20℃; Further stages.; | 74% |
| Conditions | Yield |
|---|---|
| In methanol at 15℃; for 3h; Microwave irradiation; | 87% |
| With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); tetramethyl ammonium acetate In 2-methyltetrahydrofuran; methanol; water at 40℃; for 6h; Schlenk technique; Inert atmosphere; | 67% |
| With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); N-ethyl-N,N-diisopropylamine In 2-methyltetrahydrofuran; methanol at 50 - 55℃; Inert atmosphere; | 85 %Chromat. |
| With [{Pd(μ-Cl){κ2-P,C-P(iPr)2(OC6H3-2-Ph)}}2]; sodium acetate In dichloromethane; water at 40℃; for 6h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| Stage #1: boron trichloride; chlorobenzene With aluminum (III) chloride at 110℃; for 10h; Inert atmosphere; Stage #2: water at 0 - 5℃; pH=1 - 2; Temperature; | 86.6% |
| Conditions | Yield |
|---|---|
| With 1H-imidazole; iron(III) chloride at 20℃; for 0.25h; Inert atmosphere; | 85% |
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methanol
- 106-39-8
bromochlorobenzene
- 55124-35-1
diisopropylamine borane
- 1679-18-1
4-Chlorophenylboronic acid
| Conditions | Yield |
|---|---|
| Stage #1: diisopropylamine borane With magnesium; phenylmagnesium bromide In tetrahydrofuran at 20℃; for 0.166667h; Stage #2: bromochlorobenzene In tetrahydrofuran at 70℃; Stage #3: methanol Further stages; | 84% |
| 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;; | 81% |
| Conditions | Yield |
|---|---|
| In methanol at 15℃; for 4h; Microwave irradiation; | 78% |
| With bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); N-ethyl-N,N-diisopropylamine In 2-methyltetrahydrofuran; methanol at 50 - 55℃; Inert atmosphere; | 78 %Chromat. |
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Specification
The 4-Chlorobenzeneboronic acid is an organic compound with the formula C6H6BClO2. The IUPAC name of this chemical is (4-chlorophenyl)boronic acid. With the CAS registry number 1679-18-1, it is also named as (p-chlorophenyl)metaboric acid. The product's categories are Fluorin-contained Phenyl Boronic Acid Series; Blocks; BoronicAcids; Boronic Acid Series; Substituted Boronic Acids; Boric Acid; Boronic Acids; Heterocyclic Compounds; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds). Besides, it is an off-white to beige crystalline powder, which should be stored in a closed cool and dry place.
Physical properties about 4-Chlorobenzeneboronic acid are: (1)ACD/LogP: 2.18; (2)ACD/LogD (pH 5.5): 2.18; (3)ACD/LogD (pH 7.4): 2.14; (4)ACD/BCF (pH 5.5): 26.89; (5)ACD/BCF (pH 7.4): 24.45; (6)ACD/KOC (pH 5.5): 367.05; (7)ACD/KOC (pH 7.4): 333.72; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 18.46 Å2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 38.11 cm3; (14)Molar Volume: 118.3 cm3; (15)Polarizability: 15.11×10-24cm3; (16)Surface Tension: 46.4 dyne/cm; (17)Density: 1.32 g/cm3; (18)Flash Point: 132.4 °C; (19)Enthalpy of Vaporization: 56.51 kJ/mol; (20)Boiling Point: 295.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000693 mmHg at 25°C.
Uses of 4-Chlorobenzeneboronic acid: it can be used to produce 4,4'-dichloro-biphenyl at temperature of 80 °C. This reaction is a kind of Suzuki coupling reaction. It will need reagent Na2CO3, catalyst Pd(PPh3)4 and solvent toluene ethanol. The yield is about 63%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(B(O)O)cc1
(2)InChI: InChI=1/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
(3)InChIKey: CAYQIZIAYYNFCS-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C6H6BClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
(5)Std. InChIKey: CAYQIZIAYYNFCS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00061, |
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