Boronic acid,B-[2-[[bis(1-methylethyl)amino]carbonyl]phenyl]- supplier

Name
2-(DIISOPROPYLCARBANOYL) PHENYLBORONIC ACID
EINECS
CAS No. 103681-98-7
Article Data3
CAS DataBase
Density 1.1 g/cm³
Solubility
Melting Point
Formula C₁₃H₂₀BNO₃
Boiling Point 437.4 °C at 760 mmHg
Molecular Weight 249.118
Flash Point 218.3 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
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;
PSA 60.77000
LogP 0.62540

Boronic acid,B-[2-[[bis(1-methylethyl)amino]carbonyl]phenyl]- 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 Na₂CO₃and 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

Product Name

2-(DIISOPROPYLCARBANOYL) PHENYLBORONIC ACID

Boronic acid,B-[2-[[bis(1-methylethyl)amino]carbonyl]phenyl]- Specification

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