3-Dimethylaminophenylboronic acid
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3-Dimethylaminophenylboronic acid
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CAS No:
178752-79-9
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Formula:
C8H13BClNO2
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Chemical Name:
3-Dimethylaminophenylboronic acid
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Synonyms:
AKOS BRN-0450;3-(N,N-DIMETHYLAMINO)PHENYLBORONIC ACID;3-(DIMETHYLAMINO)BENZENEBORONIC ACID;3-(DIMETHYLAMINO)PHENYLBORONIC ACID;3-DIMETHYLAMINOPHENYLBORONIC ACID HCL;3-(Dimethylamino)Phenylboronic;3-Dimethylaminophenylboronic acid hydrochloride;REF DUPL: 3-(N,N-Dimethylamino)phenylboronic acid
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CAS No:
Characteristics
43.7
-0.56760
White to Tan to Grey Powder, Crystals, Crystalline Powder and/or Chunks
1.12±0.1 g/cm3(Predicted)
191-193°C
344.0±44.0 °C(Predicted)
161.9±28.4 °C
1.547
2.58E-05mmHg at 25°C
Safety Information
IRRITANT
UN 3335
3
36/37/38
26
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): 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 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Dimethylaminophenylboronic acid Use and Manufacturing
3-Bromo-N, N-dimethylaniline (500 mg, 2.50 mmol) was dissolved in THF (8 mL) and the solution was cooled to -78° C. n-Butyllithium (1.6M in hexanes, 1.56 mL, 3.75 mmol) was added drop-wise at -78° C. and the reaction mixture was stirred at this temperature for another 5 min. Trimethylborate (1.11 mL, 10.0 mmol) was added and the mixture was stirred for 1 h at -78° C. and was then left to warm to -20° C. over a period of 20 min. 2M HCl (3 mL) was added and the mixture was stirred for 5 min and was then neutralized by the addition of sat. NaHCO[0230] (a) 3-Dimethylaminophenylboronic acid. 3-Bromo-N, N- dimethylaniline (500 mg, 2.50 mmol) was dissolved in THF (8 mL) and the solution was cooled to -78°C. n-Butyllithium (1.6M in hexanes, 1.56 mL, 3.75 mmol) was added drop- wise at -78
Computed Properties
Molecular Weight:165.00
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:165.0961088
Monoisotopic Mass:165.0961088
Topological Polar Surface Area:43.7
Heavy Atom Count:12
Complexity:141
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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