Product Name

  • Name

    4-CHLORO-3-(METHOXYCARBONYL)PHENYLBORONIC ACID

  • EINECS
  • CAS No. 874219-45-1
  • Density 1.39 g/cm3
  • Solubility
  • Melting Point 136-138°C
  • Formula C8H8BClO4
  • Boiling Point 384.205 °C at 760 mmHg
  • Molecular Weight 214.413
  • Flash Point 186.161 °C
  • Transport Information
  • Appearance
  • Safety 45
  • Risk Codes 25
  • Molecular Structure Molecular Structure of 874219-45-1 (4-CHLORO-3-(METHOXYCARBONYL)PHENYLBORONIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms 4-CHLORO-3-(METHOXYCARBONYL)BENZENEBORONIC ACID;4-CHLORO-3-(METHOXYCARBONYL)PHENYLBORONIC ACID;AKOS BRN-0543;METHYL 5-BORONO-2-CHLOROBENZOATE;4-Chloro-3-(methoxycarbonyl)benzeneboronic acid 98%
  • PSA 66.76000
  • LogP -0.19360

Benzoicacid, 5-borono-2-chloro-, 1-methyl ester Specification

The Benzoicacid, 5-borono-2-chloro-, 1-methyl ester, with CAS registry number 874219-45-1, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Carboxes. It has the systematic name of [4-chloro-3-(methoxycarbonyl)phenyl]boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C8H8BClO4.

Physical properties of Benzoicacid, 5-borono-2-chloro-, 1-methyl ester: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 15; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 240; (8)ACD/KOC (pH 7.4): 142; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 49.228 cm3; (15)Molar Volume: 154.242 cm3; (16)Polarizability: 19.516×10-24cm3; (17)Surface Tension: 51.256 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 186.161 °C; (20)Enthalpy of Vaporization: 66.752 kJ/mol; (21)Boiling Point: 384.205 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(ccc1Cl)B(O)O
(2)InChI: InChI=1/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
(3)InChIKey: YEPWHDGFBVDINZ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
(5)Std. InChIKey: YEPWHDGFBVDINZ-UHFFFAOYSA-N

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