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| CAS No.: | 871329-53-2 |
|---|---|
| Name: | [5-(METHOXYCARBONYL)PYRIDIN-3-YL]BORONIC ACID |
| Molecular Structure: | |
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| Formula: | C7H8BNO4 |
| Molecular Weight: | 180.956 |
| Synonyms: | 5-(Methoxycarbonyl)pyridin-3-ylboronicacid; |
| Density: | 1.33 g/cm3 |
| Melting Point: | 102-108 °C |
| Boiling Point: | 377.2 °C at 760 mmHg |
| Flash Point: | 181.9 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 79.65000 |
| LogP: | -1.45200 |
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- Total:37 Page 1 of 1 1
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Specification
The 3-Pyridinecarboxylicacid, 5-borono-, 3-methyl ester, with the CAS registry number of 871329-53-2, is also known as 5-(Methoxycarbonyl)pyridine-3-boronic acid. It belongs to the product categories of Blocks; Boronic Acids; Carboxes; Pyridines. This chemical's molecular formula is C7H8BNO4 and molecular weight is 180.95. What's more, its systematic name is called [5-(Methoxycarbonyl)pyridin-3-yl]boronic acid.
Physical properties about 3-Pyridinecarboxylicacid, 5-borono-, 3-methyl ester are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.97; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 79.65 Å2; (11)Index of Refraction: 1.532; (12)Molar Refractivity: 42.19 cm3; (13)Molar Volume: 136 cm3; (14)Polarizability: 16.72×10-24 cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.33 g/cm3; (17)Flash Point: 181.9 °C; (18)Enthalpy of Vaporization: 65.93 kJ/mol; (19)Boiling Point: 377.2 °C at 760 mmHg; (20)Melting Point: 102-108 °C; (21)Vapour Pressure: 2.32E-06 mmHg at 25°C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1cc(cnc1)C(=O)OC
(2) InChI: InChI=1/C7H8BNO4/c1-13-7(10)5-2-6(8(11)12)4-9-3-5/h2-4,11-12H,1H3
(3) InChIKey: PGTWAVVFCNTGCS-UHFFFAOYAK