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