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CAS No.: | 221006-63-9 |
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Name: | Methyl 3-borono-4-methoxybenzoate |
Molecular Structure: | |
Formula: | C9H11BO5 |
Molecular Weight: | 209.994 |
Synonyms: | 2-Methoxy-5-(methoxycarbonyl)phenylboronicacid;2-Methoxy-5-(methoxycarbonyl)benzeneboronic acid;Methyl 3-borono-4-methoxybenzoate; |
Density: | 1.27 g/cm3 |
Boiling Point: | 408.263 °C at 760 mmHg |
Flash Point: | 200.71 °C |
Hazard Symbols: | Xi |
PSA: | 75.99000 |
LogP: | -0.83840 |
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The Benzoic acid, 3-borono-4-methoxy-, 1-methyl ester, with the CAS registry number 221006-63-9, is also known as 2-Methoxy-5-(methoxycarbonyl)benzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C9H11BO5 and molecular weight is 209.99. What's more, its systematic name is [2-methoxy-5-(methoxycarbonyl)phenyl]boronic acid.
Physical properties of Benzoic acid, 3-borono-4-methoxy-, 1-methyl ester are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 185; (8)ACD/KOC (pH 7.4): 129; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 75.99 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 50.766 cm3; (15)Molar Volume: 165.356 cm3; (16)Polarizability: 20.125×10-24cm3; (17)Surface Tension: 47.536 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 200.71 °C; (20)Enthalpy of Vaporization: 69.621 kJ/mol; (21)Boiling Point: 408.263 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(OC)c(B(O)O)c1
(2)InChI: InChI=1S/C9H11BO5/c1-14-8-4-3-6(9(11)15-2)5-7(8)10(12)13/h3-5,12-13H,1-2H3
(3)InChIKey: YMNSQEWMBIZWOA-UHFFFAOYSA-N