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| CAS No.: | 389621-79-8 |
|---|---|
| Name: | (3-AMINO-5-NITROPHENYL)BORONIC ACID HCL SALT |
| Molecular Structure: | |
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| Formula: | C6H8BClN2O4 |
| Molecular Weight: | 218.405 |
| Synonyms: | 3-AMINO-5-NITROPHENYBORONIC ACID HCL SALT;(3-AMINO-5-NITROPHENYL)BORONIC ACID, HCL;(3-AMINO-5-NITROPHENYL)BORONIC ACID HCL SALT;(3-AMINO-5-NITROPHENYL)BORONIC ACID HYDROCHLORIDE;(3-AMINO-5-NITROPHENYL)BORONIC ACID HYDROCHLORIDE SALT;3-AMINO-5-NITROBENZENEBORONIC ACID HYDROCHLORIDE;Boronic acid, (3-amino-5-nitrophenyl)-, monohydrochloride (9CI);3-Amino-5-nitrobenzeneboronic acid hydrochloride 97% |
| Melting Point: | 136-141°C |
| Boiling Point: | 484.1 °C at 760 mmHg |
| Flash Point: | 246.6 °C |
| PSA: | 112.30000 |
| LogP: | 0.76320 |
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Specification
The Boronic acid, (3-amino-5-nitrophenyl)-, monohydrochloride(9CI), with CAS registry number 389621-79-8, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of 3-(dihydroxyboranyl)-5-nitroanilinium chloride. And the chemical formula of this chemical is C6H8BClN2O4.
Physical properties of Boronic acid, (3-amino-5-nitrophenyl)-, monohydrochloride(9CI): (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1.96; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 54.74; (8)ACD/KOC (pH 7.4): 6.69; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.28 Å2; (13)Flash Point: 246.6 °C; (14)Enthalpy of Vaporization: 78.93 kJ/mol; (15)Boiling Point: 484.1 °C at 760 mmHg; (16)Vapour Pressure: 3.48E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].[O-][N+](=O)c1cc(cc(B(O)O)c1)[NH3+]
(2)InChI: InChI=1/C6H7BN2O4.ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;/h1-3,10-11H,8H2;1H
(3)InChIKey: QRMMGONMBRVVKK-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H7BN2O4.ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;/h1-3,10-11H,8H2;1H
(5)Std. InChIKey: QRMMGONMBRVVKK-UHFFFAOYSA-N