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Benzoic acid,2-borono-5-chloro-, 1-ethyl ester (9CI)

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Name

Benzoic acid,2-borono-5-chloro-, 1-ethyl ester (9CI)

EINECS N/A
CAS No. 850568-61-5 Density 1.339 g/cm3
PSA 66.76000 LogP 0.19650
Solubility N/A Melting Point 132-134 °C
Formula C9H10BClO4 Boiling Point 397.799 °C at 760 mmHg
Molecular Weight 228.44 Flash Point 194.382 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 850568-61-5 ((4-CHLORO-2-ETHOXYCARBONYL)BENZENEBORONIC ACID) Hazard Symbols IrritantXi
Synonyms

[4-Chloro-2-(ethoxycarbonyl)phenyl]boronicacid;Benzoic acid, 2-borono-5-chloro-, ethyl ester;

 

Benzoic acid,2-borono-5-chloro-, 1-ethyl ester (9CI) Specification

The systematic name of Benzoic acid,2-borono-5-chloro-, 1-ethyl ester (9CI) is [4-chloro-2-(ethoxycarbonyl)phenyl]boronic acid. With the CAS registry number 850568-61-5, it is also named as Benzoic acid, 2-borono-5-chloro-, ethyl ester. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C9H10BClO4 and its molecular weight is 228.44.

The other characteristics of Benzoic acid,2-borono-5-chloro-, 1-ethyl ester (9CI) can be summarized as: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 73; (6)ACD/BCF (pH 7.4): 59; (7)ACD/KOC (pH 5.5): 747; (8)ACD/KOC (pH 7.4): 611; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 53.859 cm3; (15)Molar Volume: 170.616 cm3; (16)Polarizability: 21.351×10-24cm3; (17)Surface Tension: 49.598 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 194.382 °C; (20)Melting Point: 132-134 °C; (21)Enthalpy of Vaporization: 68.368 kJ/mol; (22)Boiling Point: 397.799 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c1ccc(Cl)cc1C(=O)OCC
(2)InChI: InChI=1/C9H10BClO4/c1-2-15-9(12)7-5-6(11)3-4-8(7)10(13)14/h3-5,13-14H,2H2,1H3
(3)InChIKey: XKWOKFJBESYBKP-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C9H10BClO4/c1-2-15-9(12)7-5-6(11)3-4-8(7)10(13)14/h3-5,13-14H,2H2,1H3
(5)Std. InChIKey: XKWOKFJBESYBKP-UHFFFAOYSA-N

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