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CAS No.: | 850568-33-1 |
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Name: | 4-(DIISOPROPYLCARBAMOYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C13H20BNO3 |
Molecular Weight: | 249.118 |
Synonyms: | Boronicacid, [4-[[bis(1-methylethyl)amino]carbonyl]phenyl]- (9CI);4-(Diisopropylcarbamoyl)phenylboronic acid;4-(N,N-Diisopropylaminocarbonyl)phenylboronic acid; |
Density: | 1.1 g/cm3 |
Melting Point: | 228-234 °C |
Boiling Point: | 429.9 °C at 760 mmHg |
Flash Point: | 213.8 °C |
Hazard Symbols: | Xi |
PSA: | 60.77000 |
LogP: | 0.62540 |
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The Boronic acid,B-[4-[[bis(1-methylethyl)amino]carbonyl]phenyl]-, with the CAS registry number 850568-33-1, is also known as 4-(N,N-Diisopropylaminocarbonyl)phenylboronic 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 [4-(diisopropylcarbamoyl)phenyl]boronic acid.
Physical properties of Boronic acid,B-[4-[[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): 1.48; (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: 213.8 °C; (16)Enthalpy of Vaporization: 72.24 kJ/mol; (17)Boiling Point: 429.9 °C at 760 mmHg; (18)Vapour Pressure: 3.73E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)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)11-5-7-12(8-6-11)14(17)18/h5-10,17-18H,1-4H3
(3)InChIKey: OUULWFOPBSMMAD-UHFFFAOYSA-N