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CAS No.: | 850568-32-0 |
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Name: | 4-(DIPROPYLCARBAMOYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C13H20BNO3 |
Molecular Weight: | 249.118 |
Synonyms: | Boronicacid, [4-[(dipropylamino)carbonyl]phenyl]- (9CI);4-(Dipropylcarbamoyl)phenylboronic acid;4-(N,N-Dipropylaminocarbonyl)benzeneboronic acid; |
Density: | 1.1 g/cm3 |
Melting Point: | 120-124 °C |
Boiling Point: | 442.7 °C at 760 mmHg |
Flash Point: | 221.6 °C |
Hazard Symbols: | Xi |
PSA: | 60.77000 |
LogP: | 0.62860 |
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The systematic name of Boronic acid,B-[4-[(dipropylamino)carbonyl]phenyl]- is [4-(dipropylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850568-32-0, it is also named as 4-(N,N-Dipropylaminocarbonyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C13H20BNO3 and its molecular weight is 249.11.
The other characteristics of Boronic acid,B-[4-[(dipropylamino)carbonyl]phenyl]- can be summarized as: (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): 1.86; (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: 221.6 °C; (16)Melting Point: 120-124 °C; (17)Enthalpy of Vaporization: 73.8 kJ/mol; (18)Boiling Point: 442.7 °C at 760 mmHg; (19)Vapour Pressure: 1.29E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1)C(=O)N(CCC)CCC)(O)O
(2)InChI: InChI=1/C13H20BNO3/c1-3-9-15(10-4-2)13(16)11-5-7-12(8-6-11)14(17)18/h5-8,17-18H,3-4,9-10H2,1-2H3
(3)InChIKey: YMGIJQOMEWJVKA-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C13H20BNO3/c1-3-9-15(10-4-2)13(16)11-5-7-12(8-6-11)14(17)18/h5-8,17-18H,3-4,9-10H2,1-2H3
(5)Std. InChIKey: YMGIJQOMEWJVKA-UHFFFAOYSA-N