PHENOXATHIIN-4-BORONIC ACID

The Phenoxathiin-4-boronic acid, with the cas registry number 100124-07-0, is also called 4-phenoxathiinylboronic acid. It is a kind of white to beige crystalline powder, and should be stored at 0-6°C. Its product categories are various, including Boronic acid; Heterocycle; Organoborons; Boronic Acids. The molecular formula of the chemical is C₁₂H₉BO₃S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 553.43; (6)ACD/BCF (pH 7.4): 406.55; (7)ACD/KOC (pH 5.5): 3195.33; (8)ACD/KOC (pH 7.4): 2347.3; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.99 Å²; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 65.69 cm³; (15)Molar Volume: 167.6 cm³; (16)Polarizability: 26.04×10^-24cm³; (17)Surface Tension: 69.1 dyne/cm; (18)Density: 1.45 g/cm³; (19)Flash Point: 230.5 °C; (20)Enthalpy of Vaporization: 75.61 kJ/mol; (21)Boiling Point: 457.5 °C at 760 mmHg; (22)Vapour Pressure: 3.67E-09 mmHg at 25°C.

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 protective 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: O1c3c(Sc2c1c(B(O)O)ccc2)cccc3
(2)InChI: InChI=1/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
(3)InChIKey: IIENVBUXFRSCLM-UHFFFAOYAK