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Benzoicacid, 3-borono-4-chloro-, 1-ethyl ester (9CI)

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Name

Benzoicacid, 3-borono-4-chloro-, 1-ethyl ester (9CI)

EINECS N/A
CAS No. 913835-93-5 Density 1.33g/cm3
PSA 66.76000 LogP 0.19650
Solubility N/A Melting Point 236-240
Formula C9H10BClO4 Boiling Point 394.9 °C at 760 mmHg
Molecular Weight 228.44 Flash Point 192.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 913835-93-5 (2-CHLORO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 98) Hazard Symbols Xi
Synonyms

2-CHLORO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID;2-CHLORO-5-(ETHOXYCARBONYL)PHENYLBORONIC ACID;ETHYL 3-BORONO-4-CHLOROBENZOATE;2-CHLORO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 98;2-Chloro-5-(ethoxycarbonyl)benzeneboronic acid 98%

 

Benzoicacid, 3-borono-4-chloro-, 1-ethyl ester (9CI) Specification

The Benzoicacid, 3-borono-4-chloro-, 1-ethyl ester (9CI), with CAS registry number 913835-93-5, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of (2-chloro-5-ethoxycarbonyl-phenyl)boronic acid. This chemical should be kept cold. And the chemical formula of this chemical is C9H10BClO4.

Physical properties of Benzoicacid, 3-borono-4-chloro-, 1-ethyl ester (9CI): (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.4; (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: 1.543; (10)Molar Refractivity: 53.85 cm3; (11)Molar Volume: 170.6 cm3; (12)Polarizability: 21.35×10-24cm3; (13)Surface Tension: 49.5 dyne/cm; (14)Density: 1.33 g/cm3; (15)Flash Point: 192.6 °C; (16)Enthalpy of Vaporization: 68.02 kJ/mol; (17)Boiling Point: 394.9 °C at 760 mmHg; (18)Vapour Pressure: 6.05E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(ccc1Cl)C(=O)OCC)(O)O
(2)InChI: InChI=1/C9H10BClO4/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,13-14H,2H2,1H3
(3)InChIKey: MWOJXHPAEOGJPL-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,13-14H,2H2,1H3
(5)Std. InChIKey: MWOJXHPAEOGJPL-UHFFFAOYSA-N

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