Name: 2-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID
SKU: 129112-21-6

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Basic Information

Molecular Structure:
CAS No.:	129112-21-6
Name:	2-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID
Article Data:	4

Formula:	C₁₁H₁₆BNO₃
Molecular Weight:	221.064
Synonyms:	Boronicacid, [2-[(diethylamino)carbonyl]phenyl]- (9CI);[2-(N,N-Diethylaminocarbonyl)phenyl]boronic acid;
Density:	1.14g/cm³
Melting Point:	64-70°C
Boiling Point:	432 °C at 760 mmHg
Flash Point:	215.1 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant/Keep Cold; Xi:Irritant/Keep Cold;
PSA:	60.77000
LogP:	-0.15160

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Specification

The Boronicacid, B-[2-[(diethylamino)carbonyl]phenyl]-, with CAS registry number 129112-21-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of [2-(diethylcarbamoyl)phenyl]boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C₁₁H₁₆BNO₃.

Physical properties of Boronicacid, B-[2-[(diethylamino)carbonyl]phenyl]-: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 2.69; (6)ACD/BCF (pH 7.4): 2.32; (7)ACD/KOC (pH 5.5): 70.57; (8)ACD/KOC (pH 7.4): 60.84; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 60.43 cm³; (15)Molar Volume: 192.5 cm³; (16)Polarizability: 23.95×10^-24cm³; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 215.1 °C; (20)Enthalpy of Vaporization: 72.49 kJ/mol; (21)Boiling Point: 432 °C at 760 mmHg; (22)Vapour Pressure: 3.13E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by boric acid trimethyl ester and N,N-diethyl-benzamide. This reaction will need reagents s-BuLi, TMEDA, aq. HCl, NH₄Cl and solvents tetrahydrofuran, cyclohexane. The reaction time is 1 hour(s) with reaction temperature of -78 ℃. The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1B(O)O)N(CC)CC
(2)InChI: InChI=1/C11H16BNO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
(3)InChIKey: TULUDWZVHWOWHZ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-7-5-6-8-10(9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
(5)Std. InChIKey: TULUDWZVHWOWHZ-UHFFFAOYSA-N