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| CAS No.: | 913835-88-8 |
|---|---|
| Name: | 3-BROMO-5-(ETHOXYCARBONYL)BENZENEBORONIC ACID 97 |
| Molecular Structure: | |
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| Formula: | C9H10BBrO4 |
| Molecular Weight: | 272.8883 |
| 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% |
| Density: | 1.58 g/cm3 |
| Melting Point: | 155-157 |
| Boiling Point: | 417.8 °C at 760 mmHg |
| Flash Point: | 206.5 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 66.76000 |
| LogP: | 0.30560 |
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- Total:15 Page 1 of 1 1
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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