Product Name

  • Name

    3-BROMO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 97

  • EINECS
  • CAS No. 913835-88-8
  • Density 1.58 g/cm3
  • Solubility
  • Melting Point 155-157
  • Formula C9H10BBrO4
  • Boiling Point 417.8 °C at 760 mmHg
  • Molecular Weight 272.8883
  • Flash Point 206.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 913835-88-8 (3-BROMO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 97)
  • Hazard Symbols IrritantXi
  • Synonyms 3-BROMO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 97;3-BROMO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID;3-BROMO-5-(ETHOXYCARBONYL)PHENYLBORONIC ACID;ETHYL 3-BORONO-5-BROMOBENZOATE;3-Bromo-5-(ethoxycarbonyl)benzeneboronic acid 97%
  • PSA 66.76000
  • LogP 0.30560

Benzoicacid, 3-borono-5-bromo-, 1-ethyl ester (9CI) Specification

The Benzoicacid, 3-borono-5-bromo-, 1-ethyl ester (9CI), with CAS registry number 913835-88-8, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Bromides. It has the systematic name of (3-bromo-5-ethoxycarbonyl-phenyl)boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C9H10BBrO4.

Physical properties of Benzoicacid, 3-borono-5-bromo-, 1-ethyl ester (9CI): (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.09; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 66.76 Å2; (9)Index of Refraction: 1.571; (10)Molar Refractivity: 56.75 cm3; (11)Molar Volume: 172.5 cm3; (12)Polarizability: 22.49×10-24cm3; (13)Surface Tension: 53.5 dyne/cm; (14)Density: 1.58 g/cm3; (15)Flash Point: 206.5 °C; (16)Enthalpy of Vaporization: 70.77 kJ/mol; (17)Boiling Point: 417.8 °C at 760 mmHg; (18)Vapour Pressure: 9.99E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)Br)C(=O)OCC)(O)O
(2)InChI: InChI=1/C9H10BBrO4/c1-2-15-9(12)6-3-7(10(13)14)5-8(11)4-6/h3-5,13-14H,2H2,1H3
(3)InChIKey: KNUQTRXBSGKILE-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C9H10BBrO4/c1-2-15-9(12)6-3-7(10(13)14)5-8(11)4-6/h3-5,13-14H,2H2,1H3
(5)Std. InChIKey: KNUQTRXBSGKILE-UHFFFAOYSA-N

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