1-Octylboronic acid

The IUPAC name of 1-Octylboronic acid is octylboronic acid. With the CAS registry number 28741-08-4, it is also named as Boronic acid, B-octyl-. The product is air sensitive. Besides, it is white powder, which should be stored in tightly sealed containers in a cool, dry place. And you should ensure that the workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₈H₁₉BO₂ and its molecular weight is 158.05.

The other characteristics of 1-Octylboronic acid can be summarized as: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.56; (4)ACD/LogD (pH 7.4): 3.56; (5)ACD/BCF (pH 5.5): 297.11; (6)ACD/BCF (pH 7.4): 296.81; (7)ACD/KOC (pH 5.5): 2049.84; (8)ACD/KOC (pH 7.4): 2047.76; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 45.61 cm³; (15)Molar Volume: 177.5 cm³; (16)Polarizability: 18.08×10^-24cm³; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.89 g/cm³; (19)Flash Point: 112.6 °C; (20)Melting Point: 78-81°C; (21)Enthalpy of Vaporization: 58.12 kJ/mol; (22)Boiling Point: 262.6 °C at 760 mmHg; (23)Vapour Pressure: 0.00153 mmHg at 25 °C.

Uses of this product: it can react with 2-Bromo-7-methoxy-cycloheptatrienone to get 2-Methoxy-7-octyl-cyclohepta-2,4,6-trienone.



This reaction needs palladium tetrakistriphenylphosne, 2 M aq. Na₂CO₃, Toluene and Ethanol at temperature of 100 °C for 16 hours. The yield is 38 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)CCCCCCCC
(2)InChI: InChI=1/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3
(3)InChIKey: GKFRVXOKPXCXAK-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H19BO2/c1-2-3-4-5-6-7-8-9(10)11/h10-11H,2-8H2,1H3
(5)Std. InChIKey: GKFRVXOKPXCXAK-UHFFFAOYSA-N