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CAS No.: | 850567-29-2 |
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Name: | (3-ALLYLAMINOCARBONYL)BENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C10H12BNO3 |
Molecular Weight: | 205.02 |
Synonyms: | Boronicacid, [3-[(2-propenylamino)carbonyl]phenyl]- (9CI);[3-(Prop-2-en-1-ylcarbamoyl)phenyl]boronic acid;3-Allylaminocarbonylphenylboronic acid; |
Density: | 1.18 g/cm3 |
Melting Point: | 92-96 ºC |
Hazard Symbols: | Xi |
PSA: | 69.56000 |
LogP: | -0.32690 |
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The Boronic acid,B-[3-[(2-propen-1-ylamino)carbonyl]phenyl]-, with the CAS registry number 850567-29-2, is also known as 3-Allylaminocarbonylphenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C10H12BNO3 and molecular weight is 205.02. What's more, its systematic name is [3-(prop-2-en-1-ylcarbamoyl)phenyl]boronic acid.
Physical properties of Boronic acid,B-[3-[(2-propen-1-ylamino)carbonyl]phenyl]- are: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 0.92; (5)ACD/BCF (pH 5.5): 3.74; (6)ACD/BCF (pH 7.4): 2.71; (7)ACD/KOC (pH 5.5): 89.29; (8)ACD/KOC (pH 7.4): 64.75; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 55.34 cm3; (15)Molar Volume: 172.6 cm3; (16)Polarizability: 21.93×10-24cm3; (17)Surface Tension: 47.2 dyne/cm; (18)Density: 1.18 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(B(O)O)ccc1)NC\C=C
(2)InChI: InChI=1S/C10H12BNO3/c1-2-6-12-10(13)8-4-3-5-9(7-8)11(14)15/h2-5,7,14-15H,1,6H2,(H,12,13)
(3)InChIKey: BGDGMVTUXWBLLR-UHFFFAOYSA-N