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913835-26-4

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Basic Information
CAS No.: 913835-26-4
Name: 3-AMINO-5-CYANOBENZENEBORONIC ACID HYDROCHLORIDE 97
Molecular Structure:
Molecular Structure of 913835-26-4 (3-AMINO-5-CYANOBENZENEBORONIC ACID HYDROCHLORIDE 97)
Formula: C7H8BClN2O2
Molecular Weight: 198.4146
Synonyms: 3-AMINO-5-CYANOBENZENEBORONIC ACID HYDROCHLORIDE 97;3-Amino-5-cyanobenzeneboronic acid hydrochloride 97%
Melting Point: 123-125 °C
Boiling Point: 471 °C at 760 mmHg
Flash Point: 238.7 °C
Hazard Symbols: IrritantXi; ToxicT
PSA: 90.27000
LogP: 0.20348
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Specification

The Boronic acid, (3-amino-5-cyanophenyl)-, monohydrochloride(9CI), with CAS registry number 913835-26-4, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of (3-amino-5-cyano-phenyl)boronic acid hydrochloride. This chemical should be kept cold.

Physical properties of Boronic acid, (3-amino-5-cyanophenyl)-, monohydrochloride(9CI): (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)#H bond acceptors: 4; (5)#H bond donors: 4; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 90.27 Å2; (8)Enthalpy of Vaporization: 77.29 kJ/mol; (9)Vapour Pressure: 1.12E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(cc(c1)N)C#N)(O)O.Cl
(2)InChI: InChI=1/C7H7BN2O2.ClH/c9-4-5-1-6(8(11)12)3-7(10)2-5;/h1-3,11-12H,10H2;1H
(3)InChIKey: DBXOAJZFPXYVHT-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H7BN2O2.ClH/c9-4-5-1-6(8(11)12)3-7(10)2-5;/h1-3,11-12H,10H2;1H
(5)Std. InChIKey: DBXOAJZFPXYVHT-UHFFFAOYSA-N