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CAS No.: | 850567-40-7 |
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Name: | 3-(DIISOPROPYLCARBAMOYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C13H20BNO3 |
Molecular Weight: | 249.11 |
Synonyms: | Boronicacid, [3-[[bis(1-methylethyl)amino]carbonyl]phenyl]- (9CI);[3-(Diisopropylcarbamoyl)phenyl]boronic acid;3-(N,N-Diisopropylaminocarbonyl)benzeneboronic acid; |
Density: | 1.1 g/cm3 |
Melting Point: | 170-174 °C |
Boiling Point: | 441.2 °C at 760 mmHg |
Flash Point: | 220.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 60.77000 |
LogP: | 0.62540 |
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The Boronic acid,B-[3-[[bis(1-methylethyl)amino]carbonyl]phenyl]-, with the CAS registry number 850567-40-7, is also known as 3-(N,N-Diisopropylaminocarbonyl)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-(diisopropylcarbamoyl)phenyl]boronic acid.
Physical properties of Boronic acid,B-[3-[[bis(1-methylethyl)amino]carbonyl]phenyl]- are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.41; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 60.77 Å2; (9)Index of Refraction: 1.527; (10)Molar Refractivity: 69.64 cm3; (11)Molar Volume: 226.4 cm3; (12)Polarizability: 27.61×10-24cm3; (13)Surface Tension: 42.4 dyne/cm; (14)Density: 1.1 g/cm3; (15)Flash Point: 220.6 °C; (16)Enthalpy of Vaporization: 73.61 kJ/mol; (17)Boiling Point: 441.2 °C at 760 mmHg; (18)Vapour Pressure: 1.46E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)C(=O)N(C(C)C)C(C)C)(O)O
(2)InChI: InChI=1S/C13H20BNO3/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(8-11)14(17)18/h5-10,17-18H,1-4H3
(3)InChIKey: WNUHFLVEXCGDIK-UHFFFAOYSA-N