4-(Methylthio)phenylboronic acid
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4-(Methylthio)phenylboronic acid
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CAS No:
98546-51-1
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Formula:
C7H9BO2S
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Chemical Name:
4-(Methylthio)phenylboronic acid
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Synonyms:
Boronic acid,B-[4-(methylthio)phenyl]-;Benzeneboronic acid,p-(methylthio)-;Boronic acid,[4-(methylthio)phenyl]-;B-[4-(Methylthio)phenyl]boronic acid;p-(Methylthio)phenylboronic acid;4-(Methylthio)phenylboronic acid;4-(Methylthio)benzeneboronic acid;4-(Methylsulfanyl)phenylboronic acid;4-(Methylsulfanyl)benzeneboronic acid;p-Methylthiobenzylboronic acid
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CAS No:
Characteristics
65.8
0.08830
Off-white Crystalline Powder
1.2±0.1 g/cm3
209-209.5 °C
333.5°C at 760 mmHg
155.5±28.4 °C
1.584
0-6°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
37/39-26-36-7/9
Xi
Irritant
Stable under normal temperatures and pressures.
|Warning|H315 (98.99%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 99 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(Methylthio)phenylboronic acid Use and Manufacturing
Preparation of 5-(4-fluoro-phenyl)-1-methyl-7-(4-methylsulfanyl-phenyl)-3-propyl-1H-pyrazolo[4, 3-d]pyrimidine (E 62); Step 1: Preparation of 4-methylsulfanyl phenyl boronic acid To a cold (-78° C.) and stirring solution of 4-bromothioanisole (10) (3 grams, 14.8 mmol) in THF (15 mL) was added n-BuLi (10 mL) slowly under nitrogen atmosphere. The mixture was the allowed to reach the room temperature and stirring continued for 20 minutes. The mixture was then cooled to -78° C. A solution of triisopropyl borate (10 mL, 17.7 mmol) in THF (10 mL) was added to it slowly. The mixture was stirred for 1 hour at -78° C. and then 2 hours at room temperature. The mixture was acidified with cold 5percent HCl, diluted with water (25 mL) and extracted with ethyl acetate. The organic layers were collected, combined, washed with brine solution (20 mL) followed by water (20 mL), dried over anhydrous NaStep 2 Step 3 Step 1: Step 1:
suzuki reaction
Computed Properties
Molecular Weight:168.03
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:168.0416309
Monoisotopic Mass:168.0416309
Topological Polar Surface Area:65.8
Heavy Atom Count:11
Complexity:113
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-(Methylthio)phenylboronic acid
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