Product Name

  • Name

    (3-BENZYLOXYCARBONYL-5-NITROPHENYL)BORONIC ACID

  • EINECS
  • CAS No. 380430-62-6
  • Density 1.4 g/cm3
  • Solubility
  • Melting Point 140-148℃
  • Formula C14H12BNO6
  • Boiling Point 537.1 °C at 760 mmHg
  • Molecular Weight 301.06
  • Flash Point 278.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 380430-62-6 ((3-BENZYLOXYCARBONYL-5-NITROPHENYL)BORONIC ACID)
  • Hazard Symbols
  • Synonyms (3-BENZYLOXYCARBONYL-5-NITROPHENYL)BORONIC ACID;BENZYL 3-BORONO-5-NITROBENZOATE;Benzoic acid, 3-borono-5-nitro-, 1-(phenylmethyl) ester (9CI);3-Benzyloxycarbonyl-5-nitrobenzeneboronic acid, 95%
  • PSA 112.58000
  • LogP 1.15480

Benzoicacid, 3-borono-5-nitro-, 1-(phenylmethyl) ester (9CI) Specification

The Benzoicacid, 3-borono-5-nitro-, 1-(phenylmethyl) ester (9CI), with CAS registry number 380430-62-6, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Carboxes. It has the systematic name of {3-[(benzyloxy)carbonyl]-5-nitrophenyl}boronic acid. And the chemical formula of this chemical is C14H12BNO6.

Physical properties of Benzoicacid, 3-borono-5-nitro-, 1-(phenylmethyl) ester (9CI): (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 84.29; (6)ACD/BCF (pH 7.4): 5.1; (7)ACD/KOC (pH 5.5): 781.31; (8)ACD/KOC (pH 7.4): 47.29; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 90.58 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 75.14 cm3; (15)Molar Volume: 214.3 cm3; (16)Polarizability: 29.79×10-24cm3; (17)Surface Tension: 64 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 278.6 °C; (20)Enthalpy of Vaporization: 85.67 kJ/mol; (21)Boiling Point: 537.1 °C at 760 mmHg; (22)Vapour Pressure: 2.28E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2cc(B(O)O)cc(C(=O)OCc1ccccc1)c2
(2)InChI: InChI=1/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2
(3)InChIKey: YDPDKQXYZBUILB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2
(5)Std. InChIKey: YDPDKQXYZBUILB-UHFFFAOYSA-N

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