THIANTHRENE-1-BORONIC ACID

The Boronic acid,B-1-thianthrenyl- is an organic compound with the formula C₁₂H₉BO₂S₂. The IUPAC name of this chemical is thianthren-1-ylboronic acid. With the CAS registry number 108847-76-3, it is also named as 1-Thianthrenylboronic acid. The product's categories are Boronic Acids; Boronic Acids and Derivatives; Heteroaryl. Besides, it should be stored in a closed cool and dry place.

Physical properties about Boronic acid,B-1-thianthrenyl- are: (1)ACD/LogP: 3.94; (2)ACD/LogD (pH 5.5): 3.94; (3)ACD/LogD (pH 7.4): 3.78; (4)ACD/BCF (pH 5.5): 579.14; (5)ACD/BCF (pH 7.4): 406.03; (6)ACD/KOC (pH 5.5): 3300.13; (7)ACD/KOC (pH 7.4): 2313.68; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 69.06 Å²; (12)Index of Refraction: 1.756; (13)Molar Refractivity: 71.97 cm³; (14)Molar Volume: 175.4 cm³; (15)Polarizability: 28.53×10^-24cm³; (16)Surface Tension: 74.5 dyne/cm; (17)Density: 1.48 g/cm³; (18)Flash Point: 239.7 °C; (19)Enthalpy of Vaporization: 77.51 kJ/mol; (20)Boiling Point: 472.7 °C at 760 mmHg; (21)Vapour Pressure: 9.64E-10 mmHg at 25°C.

Uses of Boronic acid,B-1-thianthrenyl-: it can be used to produce 1-Phenylthianthrene. It will need reagent aq. NaHCO₃, catalyst tetrakis(triphenylphosphine)palladium(0) and solvent 1,2-dimethoxy-ethane with reaction time of 10 min. The yield is about 63%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: S1c3c(Sc2c1cccc2B(O)O)cccc3
(2)InChI: InChI=1/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
(3)InChIKey: FZEWPLIHPXGNTB-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
(5)Std. InChIKey: FZEWPLIHPXGNTB-UHFFFAOYSA-N