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CAS No.: | 850568-60-4 |
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Name: | (2-AMINO-4-CARBOXY)BENZENEBORONIC ACID HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C7H9BClNO4 |
Molecular Weight: | 217.41 |
Synonyms: | 3-Amino-4-borono-benzoic acid hydrochloride;(2-Amino-4-carboxy)benzeneboronic acid hydrochloride; |
Melting Point: | >300 °C |
Boiling Point: | 490.6 °C at 760 mmHg |
Flash Point: | 250.5 °C |
Hazard Symbols: | Xi |
PSA: | 103.78000 |
LogP: | 0.03000 |
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The Benzoic acid,3-amino-4-borono-, hydrochloride (9CI), with the CAS registry number 850568-60-4, is also known as (2-Amino-4-carboxy)benzeneboronic acid hydrochloride. It belongs to the product categories of Blocks; Boronic Acids; Carboxes. This chemical's molecular formula is C7H9BClNO4 and molecular weight is 217.41. What's more, its systematic name is 3-amino-4-borono-benzoic acid hydrochloride.
Physical properties of Benzoic acid,3-amino-4-borono-, hydrochloride (9CI) are: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 5; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 103.78 Å2; (7)Flash Point: 250.5 °C; (8)Enthalpy of Vaporization: 79.74 kJ/mol; (9)Boiling Point: 490.6 °C at 760 mmHg; (10)Vapour Pressure: 1.94E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1N)C(=O)O)(O)O.Cl
(2)InChI: InChI=1S/C7H8BNO4.ClH/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;/h1-3,12-13H,9H2,(H,10,11);1H
(3)InChIKey: ZRENJNMVSRNRES-UHFFFAOYSA-N