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| CAS No.: | 16343-08-1 |
|---|---|
| Name: | 1-Hexaneboronic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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|
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| Formula: | C6H15BO2 |
| Molecular Weight: | 129.995 |
| Synonyms: | 1-Hexaneboronicacid (6CI,7CI,8CI);Boronic acid, hexyl- (9CI);Hexylboronic acid;NSC 518338; |
| EINECS: | -0 |
| Density: | 0.899 g/cm3 |
| Melting Point: | 88-90 °C |
| Boiling Point: | 226.5 °C at 760 mmHg |
| Flash Point: | 90.8 °C |
| Solubility: | 2.5 g/100 mL in water |
| Appearance: | White flakes |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36/37/39-27 |
| PSA: | 40.46000 |
| LogP: | 1.03950 |
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Specification
The Boronic acid, B-hexyl-, with the CAS registry number 16343-08-1, has the systematic name of hexylboronic acid. It belongs to the following product categories: Alkyl; Organoborons; B (Classes of Boron Compounds); Boronic Acids; Boronic acid, and should be stored at 0-6°C. The molecular formula of the chemical is C6H15BO2.
The characteristics of Boronic acid, B-hexyl- are as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 18.46 Å2; (7)Index of Refraction: 1.416; (8)Molar Refractivity: 36.34 cm3; (9)Molar Volume: 144.5 cm3; (10)Polarizability: 14.4×10-24cm3; (11)Surface Tension: 31 dyne/cm; (12)Density: 0.899 g/cm3; (13)Flash Point: 90.8 °C; (14)Enthalpy of Vaporization: 53.83 kJ/mol; (15)Boiling Point: 226.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0161 mmHg at 25°C.
Uses of Boronic acid, B-hexyl-: It can react be used to produce hexanoic acid. This reaction will need reagent CrO3, and the menstruum aq. acetic acid and CH2Cl2. The reaction time is 12 hours with temperature of 25°C, and the yield is about 97%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OB(O)CCCCCC
(2)InChI: InChI=1/C6H15BO2/c1-2-3-4-5-6-7(8)9/h8-9H,2-6H2,1H3
(3)InChIKey: CXSYDLCMCLCOCA-UHFFFAOYAP