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CAS No.: | 850589-46-7 |
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Name: | 3-CHLORO-4-(N-TERT-BUTYLCARBAMOYL)PHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C11H15BClNO3 |
Molecular Weight: | 255.51 |
Synonyms: | Boronicacid, [3-chloro-4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]- (9CI);[3-Chloro-4-(tert-butylcarbamoylcarbonyl)phenyl]boronicacid;N-tert-Butyl 2-chloro-4-boronobenzamide;3-Chloro-4-(N-tert-butylcarbamoyl)phenylboronic acid; |
Density: | 1.24 g/cm3 |
Melting Point: | 130-134 °C |
Hazard Symbols: | Xi |
PSA: | 69.56000 |
LogP: | 0.93900 |
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The systematic name of Boronic acid,B-[3-chloro-4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]- is [4-(tert-butylcarbamoyl)-3-chloro-phenyl]boronic acid. With the CAS registry number 850589-46-7, it is also named as N-tert-Butyl 2-chloro-4-boronobenzamide. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C11H15BClNO3 and its molecular weight is 255.51.
The other characteristics of Boronic acid,B-[3-chloro-4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.26; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 69.56 Å2; (9)Index of Refraction: 1.546; (10)Molar Refractivity: 65.03 cm3; (11)Molar Volume: 205.1 cm3; (12)Polarizability: 25.78×10-24cm3; (13)Surface Tension: 46.9 dyne/cm; (14)Density: 1.24 g/cm3; (15)Melting Point: 130-134 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)NC(C)(C)C)(O)O
(2)InChI: InChI=1/C11H15BClNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
(3)InChIKey: RFTCLOPBDGFPDR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C11H15BClNO3/c1-11(2,3)14-10(15)8-5-4-7(12(16)17)6-9(8)13/h4-6,16-17H,1-3H3,(H,14,15)
(5)Std. InChIKey: RFTCLOPBDGFPDR-UHFFFAOYSA-N