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CAS No.: | 182163-96-8 |
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Name: | 3,4,5-Trimethoxyphenylboronic acid |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C9H13BO5 |
Molecular Weight: | 212.01 |
Synonyms: | Boronicacid, (3,4,5-trimethoxyphenyl)- (9CI);Boronicacid, B-(3,4,5-trimethoxyphenyl)-; |
Density: | 1.21 g/cm3 |
Melting Point: | >230 °C(lit.) |
Boiling Point: | 370.6 °C at 760 mmHg |
Flash Point: | 177.9 °C |
Appearance: | beige crystalline powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 36/37/38-22-20/21/22 |
Safety: | 37/39-26-36 |
PSA: | 68.15000 |
LogP: | -0.60780 |
1-bromo-3,4,5-trimethoxybenzene
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
Stage #1: 1-bromo-3,4,5-trimethoxybenzene With n-butyllithium In tetrahydrofuran at -78℃; Inert atmosphere; Stage #2: With Trimethyl borate In tetrahydrofuran at -78 - 20℃; Inert atmosphere; | 95% |
Stage #1: 1-bromo-3,4,5-trimethoxybenzene With n-butyllithium In tetrahydrofuran; hexane at -85℃; for 1h; Stage #2: With Trimethyl borate In tetrahydrofuran at 20℃; for 18h; Further stages.; | 64% |
Stage #1: 1-bromo-3,4,5-trimethoxybenzene With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Stage #2: With Trimethyl borate In tetrahydrofuran at -78℃; for 0.5h; Stage #3: With hydrogenchloride In tetrahydrofuran; water |
Trimethyl borate
1-bromo-3,4,5-trimethoxybenzene
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
With Mg In tetrahydrofuran Mg (reflux), THF, B(OCH)3, bromobenzene-compound (-10°C) or n-butyllithium, B(OCH3)3, -78°C, THF; | 95% |
5-iodo-1,2,3-trimethoxybenzene
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
Stage #1: 5-iodo-1,2,3-trimethoxybenzene With tert.-butyl lithium In tetrahydrofuran at -78℃; Stage #2: With Trimethyl borate In tetrahydrofuran at -78 - 20℃; Further stages.; | 69% |
3,4,5-trimethoxyphenylmagnesium bromide
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
Stage #1: 3,4,5-trimethoxyphenylmagnesium bromide With Trimethyl borate In tetrahydrofuran at -78 - 20℃; Stage #2: With hydrogenchloride In water | 65% |
5-iodo-1,2,3-trimethoxybenzene
Trimethyl borate
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
Stage #1: 5-iodo-1,2,3-trimethoxybenzene With tert.-butyl lithium In tetrahydrofuran at -78℃; for 1h; Stage #2: Trimethyl borate In tetrahydrofuran at -78℃; for 1h; | |
Stage #1: 5-iodo-1,2,3-trimethoxybenzene In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #3: Trimethyl borate In tetrahydrofuran; hexane at 20℃; for 14h; Inert atmosphere; |
3,4,5-Trimethoxyaniline
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: NaNO2; concd. H2SO4 / H2O / 5 - 10 °C 1.2: 70 percent / aq. CuBr / 0.5 h / Heating 2.1: nBuLi / tetrahydrofuran; hexane / 1 h / -85 °C 2.2: 64 percent / trimethylborate / tetrahydrofuran / 18 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: sodium nitrite; potassium iodide / water; sulfuric acid / 5 h / 50 °C / Inert atmosphere 2.1: tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 2.2: 1 h / -78 °C / Inert atmosphere 2.3: 14 h / 20 °C / Inert atmosphere View Scheme |
C27H33B3O12
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
With water at 25℃; Equilibrium constant; |
C27H33B3O8
A
(4-methoxy-3,5-dimethylphenyl)boronic acid
B
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
With water at 25℃; Equilibrium constant; |
C27H33B3O10
A
(4-methoxy-3,5-dimethylphenyl)boronic acid
B
3,4,5-trimethoxyphenylboronic Acid
Conditions | Yield |
---|---|
With water at 25℃; Equilibrium constant; |
C39H57B3O8
A
3,4,5-trimethoxyphenylboronic Acid
B
4-methoxy-3,5-di-tert-butylphenylboronic acid pinacol ester
Conditions | Yield |
---|---|
With water at 25℃; Equilibrium constant; |
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Molecular structure of 3,4,5-Trimethoxyphenylboronic acid (CAS NO.182163-96-8):
IUPAC Name: (3,4,5-Trimethoxyphenyl)boronic acid
Molecular Formula: C9H13BO5
Molecular Weight: 212.01 g/mol
Density: 1.21 g/cm3
Melting Point: >230 °C(lit.)
Boiling Point: 370.6 °C at 760 mmHg
Flash Point: 177.9 °C
Index of Refraction: 1.513
Molar Refractivity: 52.38 cm3
Molar Volume: 174 cm3
Surface Tension: 43.6 dyne/cm
Enthalpy of Vaporization: 65.15 kJ/mol
Vapour Pressure: 3.79E-06 mmHg at 25 °C
Storage temp.: refrigerator (+4 °C)
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 4
Exact Mass: 212.085604
MonoIsotopic Mass: 212.085604
Topological Polar Surface Area: 68.2
Heavy Atom Count: 15
Canonical SMILES: B(C1=CC(=C(C(=C1)OC)OC)OC)(O)O
InChI: InChI=1S/C9H13BO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5,11-12H,1-3H3
InChIKey: RULQUTYJXDLRFL-UHFFFAOYSA-N
Product Categories: Substituted Boronic Acids; Alkoxy; Aryl; Organoborons; Boronic acid; Boronic acid series; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids
3,4,5-Trimethoxyphenylboronic acid (CAS NO.182163-96-8) is commonly used as fine chemical material and pharmaceutical intermediate.
Hazard Codes: Xn, Xi
Risk Statements: 36/37/38-22-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.
R22:Harmful if swallowed.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 37/39-26-36
S37/39:Wear suitable gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
3,4,5-Trimethoxyphenylboronic acid (CAS NO.182163-96-8) is also named as Boronicacid, B-(3,4,5-trimethoxyphenyl)- ; Boronicacid, (3,4,5-trimethoxyphenyl)- (9CI) ; 3,4,5-Trimethoxybenzeneboronic acid . 3,4,5-Trimethoxyphenylboronic acid (CAS NO.182163-96-8) is beige crystalline powder.