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Isopropylboronicacid

Isopropylboronicacid structure

CAS No:
80041-89-0
Formula:
C3H9BO2
Chemical Name:
Isopropylboronicacid
Synonyms:
Isopropylboronic;RARECHEM AH PB 0254;2-PROPANEBORONIC ACID;ISOPROPYLBORONIC ACID;PROPANE-2-BORONIC ACID;(Prop-2-yl)boronic acid;Isopropylboronicacid,98%;(propan-2-yl)boronic acid;(1-Methylethyl)boronic acid;Isopropylboronic Acid (contains varying aMounts of Anhydride)
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White flakes

Isopropylboronicacid Basic Attributes

Molecular Weight：

87.91

Exact Mass：

88.069557

BRN：

1731883

EC Number：

1806241-263-5

DSSTox ID：

DTXSID90370481

HScode：

2931900090

Characteristics

PSA：

40.5

XLogP3：

-0.13080

Appearance：

White Flakes

Density：

0.9±0.1 g/cm3

Melting Point：

95-100 °C(lit.)

Boiling Point：

160.4°C at 760 mmHg

Flash Point：

50.8±22.6 °C

Refractive Index：

1.386

Water Solubility：

soluble in water.

Storage Conditions：

Refrigerator (+4°C)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-20/21/22

safety instructions：

37/39-26-36-24/25

Marks：

Xi,Xn

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|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 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Isopropylboronicacid Use and Manufacturing

Into a 250 mL round-bottom flask equipped with a magnetic stir bar and under nitrogen was weighed isopropyl boronic acid (12.5 g, 142 mmol, 1.1 equiv). The solid was taken up in diethyl ether (100 mL), affording a yellow suspension. To this suspension was added over 4 equal portions (1S, 2S, 3R, 5S)-2, 6, 6-trimethylbicyclo[3 .1.1 ]heptane-2, 3 -diol (22.0 g, 129 mmol, 1.0 equiv) [NOTE: Slight exotherm observed]. The resulting yellow suspension became a light white opaque solution. The reaction mixture was stirred for 16 h. The mixture was concentrated under reduced pressure and the crude yellow oil poured onto a pad of silica gel (10 cm wide x 6 cm high) on a sintered glass funnel and the product eluted with 2% EtOAc in hexanes (500 mL). The clear filtrate was concentration under reduced pressure to afford a clear oil (23.7 g, 83%).In a reaction vessel, after adding Isopropyl boronic acid (16.9 mmol), A-5 (8.45 mmol), (Pd(pph3)4 (0.7 g, 1.08 mmol), Potassium carbonate (5.3 g, 38.3 mmol), toluene (60 mL), ethanol 20 mL and 20 mL of distilled water, the mixture was stirred for 3 hours at 60 C. After the reaction was completed, the reaction mixture was cooled to room temperature, extracted with ethyl acetate, dried over MgSO4, and then the organic solvent was removed.D-1 (yield: 65%) was obtained by a silica column method.

Computed Properties

Molecular Weight:87.92
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:88.0695597
Monoisotopic Mass:88.0695597
Topological Polar Surface Area:40.5
Heavy Atom Count:6
Complexity:35.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Isopropylboronic acid

CAS No.: 80041-89-0

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Isopropylboronic acid CAS number: 80041-89-0 99% kanbei

CAS No.: 80041-89-0

Content: 99%

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