CAS No.850568-54-6,4-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	850568-54-6
Name:	4-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID
Article Data:	2

Formula:	C₁₁H₁₅BO₄
Molecular Weight:	222.049
Synonyms:	Benzoicacid, 4-borono-, 1-(1,1-dimethylethyl) ester (9CI);4-(tert-Butoxycarbonyl)benzeneboronic acid;
Density:	1.15 g/cm³
Melting Point:	100-106 ºC
Boiling Point:	364.3 ºC at 760 mmHg
Flash Point:	174.1 ºC
Solubility:	Slightly soluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	66.76000
LogP:	0.32170

Synthetic route

: 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-butyl ester

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

Conditions

Conditions	Yield
With sodium periodate; ammonium acetate In water; acetone at 20℃; for 12h;	83%

: 14047-29-1
4-carboxyphenylboronic acid

: 115-11-7
isobutene

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

Conditions

Conditions	Yield
With sulfuric acid In dichloromethane at 20℃; for 24h;

: 586-75-4
4-chlorobenzoyl chloride

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: diethyl ether / 1 h / 0 °C 2: potassium acetate; palladium bis[bis(diphenylphosphino)ferrocene] dichloride / 1,4-dioxane / 36 h / 100 °C / Inert atmosphere 3: ammonium acetate; sodium periodate / acetone; water / 12 h / 20 °C View Scheme

: 59247-47-1
tert-butyl-4-bromobenzoate

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium acetate; palladium bis[bis(diphenylphosphino)ferrocene] dichloride / 1,4-dioxane / 36 h / 100 °C / Inert atmosphere 2: ammonium acetate; sodium periodate / acetone; water / 12 h / 20 °C View Scheme

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

: 882029-80-3
p-toluenesulfonic acid 3,5-dibromo(pyridin-2-yl) ester

: di-tert-butyl 4,4’-[2-(tosyloxy)pyridine-3,5-diyl]dibenzoate

Conditions

Conditions	Yield
With palladium diacetate; potassium carbonate; di(1-adamantyl)benzylphosphine In toluene at 50℃; for 0.833333h; Suzuki-Miyaura Coupling; Inert atmosphere; chemoselective reaction;	99%

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

: 4,6-dibromo-2-tosyloxypyridine

: di-tert-butyl 4,4’-[6-(tosyloxy)pyridine-2,4-diyl] dibenzoate

Conditions

Conditions	Yield
With palladium diacetate; potassium carbonate; di(1-adamantyl)benzylphosphine In toluene at 50℃; for 0.5h; Suzuki-Miyaura Coupling; Inert atmosphere; chemoselective reaction;	99%

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

: 5-bromo-2-(4-methylphenylsulfonyloxy)pyridine

: tert-butyl 4-[6-(tosyloxy)pyridin-3-yl]benzoate

Conditions

Conditions	Yield
With palladium diacetate; C27H37P*H3P; potassium carbonate In water; toluene at 25℃; for 1.5h; Suzuki-Miyaura Coupling; Sealed tube; Inert atmosphere; chemoselective reaction;	99%
With palladium diacetate; potassium carbonate; di(1-adamantyl)benzylphosphine In water; toluene Suzuki-Miyaura Coupling; Inert atmosphere; regioselective reaction;	99%

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

: 4-bromopyridin-2-yl 4-methylbenzenesulfonate

: tert-butyl 4-(2-(tosyloxy)pyridin-4-yl)benzoate

Conditions

Conditions	Yield
With palladium diacetate; C27H37P*H3P; potassium carbonate In water; toluene at 25℃; for 3.5h; Suzuki-Miyaura Coupling; Sealed tube; Inert atmosphere; chemoselective reaction;	97%
With palladium diacetate; potassium carbonate In water; toluene for 3.5h; Suzuki-Miyaura Coupling; Inert atmosphere; regioselective reaction;	97%

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

: 199850-56-1
methyl 2-amino-4-chloro-5-iodobenzoate

: C19H20ClNO4

Conditions

Conditions	Yield
With dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); potassium carbonate In water; acetonitrile for 48h; Suzuki Coupling; Inert atmosphere; Reflux;	96%

: 850568-54-6
(4-(tert-butoxycarbonyl)phenyl)boronic acid

: 1180009-36-2
1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

: 1180009-48-6
tert-butyl 4-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)benzoate

Conditions

Conditions	Yield
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate In ethanol; water; toluene at 120℃; for 0.166667h; Suzuki cross-coupling; Inert atmosphere; Microwave irradiation;	95%

Raw Materials

115-11-7

14047-29-1

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Specification

The 4-(tert-Butoxycarbonyl)phenylboronic acid, with the CAS registry number 850568-54-6, is also known as 4-(tert-Butoxycarbonyl)benzeneboronic acid. It belongs to the product categories of Blocks; BoronicAcids; Carboxes; Benzene Series. This chemical's molecular formula is C₁₁H₁₅BO₄ and molecular weight is 222.05. What's more, its IUPAC name is called [4-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Physical properties about 4-(tert-Butoxycarbonyl)phenylboronic acid are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 78.17; (6)ACD/BCF (pH 7.4): 63.17; (7)ACD/KOC (pH 5.5): 787.53; (8)ACD/KOC (pH 7.4): 636.43; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 58.29 cm³; (15)Molar Volume: 192.6 cm³; (16)Surface Tension: 42.5 dyne/cm; (17)Density: 1.15 g/cm³; (18)Flash Point: 174.1 °C; (19)Enthalpy of Vaporization: 64.4 kJ/mol; (20)Boiling Point: 364.3 °C at 760 mmHg; (21)Vapour Pressure: 6.04E-06 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)c1ccc(B(O)O)cc1
(2) InChI: InChI=1S/C11H15BO4/c1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h4-7,14-15H,1-3H3
(3) InChIKey: QMVMDYSTJSUDKC-UHFFFAOYSA-N