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Boronicacid, B-[2-[(diethylamino)carbonyl]phenyl]-

  • Name Boronicacid, B-[2-[(diethylamino)carbonyl]phenyl]-
  • EINECSN/A
  • CAS No. 129112-21-6
  • Density1.14g/cm3
  • PSA60.77000
  • LogP-0.15160
  • SolubilityN/A
  • Melting Point64-70°C
  • FormulaC11H16BNO3
  • Boiling Point432 °C at 760 mmHg
  • Molecular Weight221.064
  • Flash Point215.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk Codes Xi:Irritant/Keep Cold;
  • Molecular Structure
    Molecular Structure of 129112-21-6 (2-(N,N-DIETHYLAMINOCARBONYL)PHENYLBORONIC ACID)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data4

Boronicacid, B-[2-[(diethylamino)carbonyl]phenyl]- 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

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