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Name |
Boronicacid, B-[3-[[(3-bromophenyl)sulfonyl]amino]phenyl]- |
EINECS | N/A |
CAS No. | 913835-31-1 | Density | 1.71g/cm3 |
PSA | 95.01000 | LogP | 2.08350 |
Solubility | N/A | Melting Point |
97-100°C |
Formula | C12H11BBrNO4S | Boiling Point | 553.9 °C at 760 mmHg |
Molecular Weight | 356.0029 | Flash Point | 288.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Boronicacid, [3-[[(3-bromophenyl)sulfonyl]amino]phenyl]- (9CI); |
The Boronicacid, B-[3-[[(3-bromophenyl)sulfonyl]amino]phenyl]-, with CAS registry number 913835-31-1, belongs to the following product categories: (1)Blocks; (2)Boronic Acids; (3)Bromides; (4)Sulfonamides. It has the systematic name of [3-[(3-bromophenyl)sulfonylamino]phenyl]boronic acid. And the chemical formula of this chemical is C12H11BBrNO4S.
Physical properties of Boronicacid, B-[3-[[(3-bromophenyl)sulfonyl]amino]phenyl]-: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 2.81; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 95.01 Å2; (9)Index of Refraction: 1.678; (10)Molar Refractivity: 78.18 cm3; (11)Molar Volume: 207.2 cm3; (12)Polarizability: 30.99×10-24cm3; (13)Surface Tension: 71.6 dyne/cm; (14)Density: 1.71 g/cm3; (15)Flash Point: 288.8 °C; (16)Enthalpy of Vaporization: 87.85 kJ/mol; (17)Boiling Point: 553.9 °C at 760 mmHg; (18)Vapour Pressure: 4.19E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cccc(c1)NS(=O)(=O)c2cccc(c2)Br)(O)O
(2)InChI: InChI=1/C12H11BBrNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15-17H
(3)InChIKey: AJQSIDSDMAZIHA-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H11BBrNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h1-8,15-17H
(5)Std. InChIKey: AJQSIDSDMAZIHA-UHFFFAOYSA-N