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

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Name

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

EINECS N/A
CAS No. 913835-88-8 Density 1.58 g/cm3
PSA 66.76000 LogP 0.30560
Solubility N/A 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 N/A Appearance N/A
Safety Risk Codes N/A
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%

 

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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