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| CAS No.: | 850567-39-4 |
|---|---|
| Name: | 3-(DIPROPYLCARBAMOYL)PHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C13H20BNO3 |
| Molecular Weight: | 249.11 |
| Synonyms: | Boronicacid, [3-[(dipropylamino)carbonyl]phenyl]- (9CI);[3-(Dipropylcarbamoyl)phenyl]boronic acid;3-(Dipropylcarbamoyl)phenylboronic acid;3-(N,N-Dipropylaminocarbonyl)benzeneboronic acid; |
| Density: | 1.1 g/cm3 |
| Melting Point: | 118-120 °C |
| Boiling Point: | 454.3 °C at 760 mmHg |
| Flash Point: | 228.5 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 60.77000 |
| LogP: | 0.62860 |
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Specification
The Boronic acid,B-[3-[(dipropylamino)carbonyl]phenyl]-, with the CAS registry number 850567-39-4, is also known as 3-(N,N-Dipropylaminocarbonyl)benzeneboronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C13H20BNO3 and molecular weight is 249.11. What's more, its systematic name is [3-(dipropylcarbamoyl)phenyl]boronic acid.
Physical properties of Boronic acid,B-[3-[(dipropylamino)carbonyl]phenyl]- are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.8; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 60.77 Å2; (9)Index of Refraction: 1.531; (10)Molar Refractivity: 69.69 cm3; (11)Molar Volume: 225.2 cm3; (12)Polarizability: 27.62×10-24cm3; (13)Surface Tension: 44.5 dyne/cm; (14)Density: 1.1 g/cm3; (15)Flash Point: 228.5 °C; (16)Enthalpy of Vaporization: 75.22 kJ/mol; (17)Boiling Point: 454.3 °C at 760 mmHg; (18)Vapour Pressure: 4.82E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)C(=O)N(CCC)CCC)(O)O
(2)InChI: InChI=1S/C13H20BNO3/c1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18/h5-7,10,17-18H,3-4,8-9H2,1-2H3
(3)InChIKey: FEDZYTLGLQATCT-UHFFFAOYSA-N