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CAS No.: | 871332-89-7 |
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Name: | 3-(N-BUTYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID |
Molecular Structure: | |
Formula: | C11H15BN2O5 |
Molecular Weight: | 266.06 |
Synonyms: | Boronicacid, [3-[(butylamino)carbonyl]-5-nitrophenyl]- (9CI); |
Density: | 1.29 g/cm3 |
Melting Point: | 190-192 °C |
Hazard Symbols: | Xi |
PSA: | 115.38000 |
LogP: | 0.71860 |
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The Boronic acid,B-[3-[(butylamino)carbonyl]-5-nitrophenyl]- is an organic compound with the formula C11H15BN2O5. The systematic name of this chemical is [3-(butylcarbamoyl)-5-nitro-phenyl]boronic acid. With the CAS registry number 871332-89-7, it is also named as 3-(Butylaminocarbonyl)-5-nitrobenzeneboronic acid. The product's categories are Blocks; BoronicAcids; Carboxes; NitroCompounds.
Physical properties about Boronic acid,B-[3-[(butylamino)carbonyl]-5-nitrophenyl]- are: (1)ACD/LogP: 1.74; (2)ACD/LogD (pH 5.5): 1.69; (3)ACD/LogD (pH 7.4): 0.71; (4)#H bond acceptors: 7; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 8; (7)Polar Surface Area: 115.38 Å2; (8)Index of Refraction: 1.558; (9)Molar Refractivity: 66.23 cm3; (10)Molar Volume: 205.2 cm3; (11)Polarizability: 26.25×10-24cm3; (12)Surface Tension: 55.6 dyne/cm; (13)Density: 1.29 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCCC)(O)O
(2)InChI: InChI=1/C11H15BN2O5/c1-2-3-4-13-11(15)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,2-4H2,1H3,(H,13,15)
(3)InChIKey: BXFORXWKNBRZNX-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C11H15BN2O5/c1-2-3-4-13-11(15)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,2-4H2,1H3,(H,13,15)
(5)Std. InChIKey: BXFORXWKNBRZNX-UHFFFAOYSA-N