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| CAS No.: | 4426-47-5 |
|---|---|
| Name: | 1-Butaneboronic acid |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C4H11BO2 |
| Molecular Weight: | 101.941 |
| Synonyms: | 1-Butaneboronicacid (7CI,8CI);Boronic acid, butyl- (9CI);Butaneboronic acid (6CI);Butylboronic acid;Butyldihydroxyborane;n-Butaneboronic acid;n-Butylboronicacid; |
| EINECS: | 224-607-7 |
| Density: | 0.914 g/cm3 |
| Melting Point: | 90-92 °C(lit.) |
| Boiling Point: | 189.2 °C at 760 mmHg |
| Flash Point: | 68.2 °C |
| Solubility: | ca 2.5 g/100 mL in water |
| Appearance: | white to faintly beige shinying platelets |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 22-24/25-36/37/39-26 |
| PSA: | 40.46000 |
| LogP: | 0.25930 |
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Specification
The n-Butylboronic acid with the cas number 4426-47-5. It is also called butylboronic acid, which is also it's IUPAC name, and it's system Name is 1-Butyldihydroxyborane. It seems like white to faintly beige shinying platelets. It belongs to the flollowing product categories: (1)blocks; (2)BoronicAcids; (3)Boronic Acid; (4)Boronic Acid, etc. (GC Derivatizing Reagents); (5)Analytical Chemistry; (6)B (Classes of Boron Compounds); (7)Boronic Acids; (8)GC Derivatizing Reagents; (9)Chiral chemicals.
Physical properties about n-Butylboronic acid are: (1)ACD/LogP: 1.43 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.43 ; (4)ACD/LogD (pH 7.4): 1.43 ; (5)ACD/BCF (pH 5.5): 7.2 ; (6)ACD/BCF (pH 7.4): 7.2 ; (7)ACD/KOC (pH 5.5): 143.05 ; (8)ACD/KOC (pH 7.4): 142.9 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 5 ; (12)Polar Surface Area: 18.46 Å2 ; (13)Index of Refraction: 1.4 ; (14)Molar Refractivity: 27.07 cm3 ; (15)Molar Volume: 111.5 cm3 ; (16)Polarizability: 10.73 ×10-24cm3 ; (17)Surface Tension: 30.3 dyne/cm ; (18)Density: 0.914 g/cm3 ; (19)Flash Point: 68.2 °C ; (20)Enthalpy of Vaporization: 49.5 kJ/mol ; (21)Boiling Point: 189.2 °C at 760 mmHg ; (22)Vapour Pressure: 0.158 mmHg at 25°C
Uses of n-Butylboronic acid : n-Butylboronic acid can be used as reactant in many reaction. For instance, it can react with trifluoro-methanesulfonic acid 4-[(diethoxy-phosphoryl)-difluoro-methyl]-phenyl ester to get [(4-butyl-phenyl)-difluoro-methyl]-phosphonic acid diethyl ester in dimethylformamide at 90°C for 1.3 hour(s) with PdCl2(PPh3)2 as catalytic agent, yield is 63 %.
When you are using n-Butylboronic acid, please be cautious about it as the following: n-Butylboronic acid is quite irritating to eyes, respiratory system and skin. When you are using this chemical, please wear suitable gloves and eye/face protection to avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, Do not breathe dust, because it is quite harmful by inhalation, in contact with skin and if swallowed.
You can still convert the following datas into molecular structure :
(1).Smiles:C(B(O)O)CCC
(2).InChI: InChI=1/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
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