Boronic acid,B-(2-amino-4-cyanophenyl)-, hydrochloride (1:1) supplier

Name
(2-AMINO-4-CYANO)BENZENEBORONIC ACID, HYDROCHLORIDE
EINECS
CAS No. 850568-47-7
Density
Solubility
Melting Point 214-218 °C
Formula C₇H₈BClN₂O₂
Boiling Point 454 °C at 760 mmHg
Molecular Weight 198.417
Flash Point 228.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Boronicacid, (2-amino-4-cyanophenyl)-, monohydrochloride (9CI);2-Amino-4-cyanophenylboronic acid hydrochloride;2-Amino-4-cyanobenzeneboronic acid hydrochloride;
PSA 90.27000
LogP 0.20348

Boronic acid,B-(2-amino-4-cyanophenyl)-, hydrochloride (1:1) Specification

The systematic name of Boronic acid,B-(2-amino-4-cyanophenyl)-, hydrochloride (1:1) is (2-amino-4-cyano-phenyl)boronic acid hydrochloride. With the CAS registry number 850568-47-7, it is also named as 2-Amino-4-cyanobenzeneboronic acid hydrochloride. The product's categories are Amines; Blocks; Boronic Acids; Carboxes. It should be stored in cold place. In addition, its molecular formula is C₇H₈BClN₂O₂ and its molecular weight is 198.41.

The other characteristics of Boronic acid,B-(2-amino-4-cyanophenyl)-, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.43; (4)ACD/LogD (pH 7.4): 0.09; (5)#H bond acceptors: 4; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 90.27 Å²; (9)Flash Point: 228.4 °C; (10)Melting Point: 214-218 °C; (11)Enthalpy of Vaporization: 75.19 kJ/mol; (12)Boiling Point: 454 °C at 760 mmHg; (13)Vapour Pressure: 4.92E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(cc1N)C#N)(O)O.Cl
(2)InChI: InChI=1/C7H7BN2O2.ClH/c9-4-5-1-2-6(8(11)12)7(10)3-5;/h1-3,11-12H,10H2;1H
(3)InChIKey: XTCOKKVEUFHXBE-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C7H7BN2O2.ClH/c9-4-5-1-2-6(8(11)12)7(10)3-5;/h1-3,11-12H,10H2;1H
(5)Std. InChIKey: XTCOKKVEUFHXBE-UHFFFAOYSA-N

Product Name

(2-AMINO-4-CYANO)BENZENEBORONIC ACID, HYDROCHLORIDE

Boronic acid,B-(2-amino-4-cyanophenyl)-, hydrochloride (1:1) Specification

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