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Basic Information
CAS No.: 103681-98-7
Name: 2-(DIISOPROPYLCARBANOYL) PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 103681-98-7 (2-(DIISOPROPYLCARBANOYL) PHENYLBORONIC ACID)
Formula: C13H20BNO3
Molecular Weight: 249.118
Synonyms: Boronicacid, [2-[[bis(1-methylethyl)amino]carbonyl]phenyl]- (9CI);2-(Diisopropylcarbamoyl)phenylboronic acid;2-(N,N-Diisopropylcarboxamido)phenylboronic acid;[2-(Diisopropylaminocarbonyl)phenyl]boronic acid;
Density: 1.1 g/cm3
Boiling Point: 437.4 °C at 760 mmHg
Flash Point: 218.3 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 60.77000
LogP: 0.62540
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Specification

The systematic name of Boronic acid,B-[2-[[bis(1-methylethyl)amino]carbonyl]phenyl]- is {2-[bis(1-methylethyl)carbamoyl]phenyl}boronic acid. With the CAS registry number 103681-98-7, it is also named as 2-(N,N-Diisopropylcarboxamido)phenylboronic acid. In addition, its molecular formula is C13H20BNO3 and molecular weight is 249.11.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 38.77 Å2; (7)Index of Refraction: 1.527; (8)Molar Refractivity: 69.64 cm3; (9)Molar Volume: 226.4 cm3; (10)Polarizability: 27.61×10-24cm3; (11)Surface Tension: 42.4 dyne/cm; (12)Density: 1.1 g/cm3; (13)Flash Point: 218.3 °C; (14)Enthalpy of Vaporization: 73.15 kJ/mol; (15)Boiling Point: 437.4 °C at 760 mmHg; (16)Vapour Pressure: 2E-08 mmHg at 25 °C.

Uses of Boronic acid,B-[2-[[bis(1-methylethyl)amino]carbonyl]phenyl]-: it can react with 2-Bromo-thiophene to get N,N-Diisopropyl-2-thiophen-2-yl-benzamide.



This reaction needs Toluene, 2M aq Na2CO3 and Pd(PPh3)4 by heating. The yield is 92 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccccc1B(O)O)N(C(C)C)C(C)C
(2)InChI: InChI=1/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-10,17-18H,1-4H3
(3)InChIKey: QLZAMQCEYYXNTG-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-10,17-18H,1-4H3
(5)Std. InChIKey: QLZAMQCEYYXNTG-UHFFFAOYSA-N