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CAS No.: | 913835-93-5 |
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Name: | 2-CHLORO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 98 |
Molecular Structure: | |
Formula: | C9H10BClO4 |
Molecular Weight: | 228.44 |
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% |
Density: | 1.33g/cm3 |
Melting Point: | 236-240 |
Boiling Point: | 394.9 °C at 760 mmHg |
Flash Point: | 192.6 °C |
Hazard Symbols: | Xi |
PSA: | 66.76000 |
LogP: | 0.19650 |
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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