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| CAS No.: | 913835-87-7 |
|---|---|
| Name: | 3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 96 |
| Molecular Structure: | |
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| Formula: | C8H8BBrO4 |
| Molecular Weight: | 258.864 |
| Synonyms: | 3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID 96;3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID;3-BROMO-5-(METHOXYCARBONYL)PHENYLBORONIC ACID;METHYL 3-BORONO-5-BROMOBENZOATE;3-Bromo-5-(methoxycarbonyl)benzeneboronic acid 96% |
| Density: | 1.65g/cm3 |
| Melting Point: | 166-168 |
| Boiling Point: | 410.9 °C at 760 mmHg |
| Flash Point: | 202.3 °C |
| Hazard Symbols: | Xi |
| PSA: | 66.76000 |
| LogP: | -0.08450 |
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- Total:25 Page 1 of 1 1
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Specification
The Benzoicacid, 3-borono-5-bromo-, 1-methyl ester (9CI), with CAS registry number 913835-87-7, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Bromides. It has the systematic name of (3-bromo-5-methoxycarbonyl-phenyl)boronic acid. And the chemical formula of this chemical is C8H8BBrO4.
Physical properties of Benzoicacid, 3-borono-5-bromo-, 1-methyl ester (9CI): (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 1.52; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 66.76 Å2; (9)Index of Refraction: 1.582; (10)Molar Refractivity: 52.12 cm3; (11)Molar Volume: 156.1 cm3; (12)Polarizability: 20.66×10-24cm3; (13)Surface Tension: 55.7 dyne/cm; (14)Density: 1.65 g/cm3; (15)Flash Point: 202.3 °C; (16)Enthalpy of Vaporization: 69.94 kJ/mol; (17)Boiling Point: 410.9 °C at 760 mmHg; (18)Vapour Pressure: 1.73E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)Br)C(=O)OC)(O)O
(2)InChI: InChI=1/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
(3)InChIKey: CJSWOALHLRQFNX-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
(5)Std. InChIKey: CJSWOALHLRQFNX-UHFFFAOYSA-N