(2-amino-4-cyanophenyl)boronic acid hydrochloride

• ChemBase ID: 78472
• Molecular Formular: C7H8BClN2O2
• Molecular Mass: 198.41462
• Monoisotopic Mass: 198.03673559
• SMILES: B(c1c(cc(cc1)C#N)N)(O)O.Cl
• Canonical SMILES: N#Cc1ccc(c(c1)N)B(O)O.Cl
• InChI: InChI=1S/C7H7BN2O2.ClH/c9-4-5-1-2-6(8(11)12)7(10)3-5;/h1-3,11-12H,10H2;1H
• InChIKey: XTCOKKVEUFHXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-4-cyanophenyl)boronic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-cyanophenylboronic acid hydrochloride
• Synonyms: 2-Amino-4-cyanobenzeneboronic acid hydrochloride 97%; 2-Amino-4-cyanophenylboronic acid hydrochloride; 2-Amino-4-cyanobenzeneboronic acid hydrochloride; 2-AMINO-4-CYANOBENZENEBORONIC ACID HYDROCHLORIDE; 2-氨基-4-氰基苯硼酸盐酸盐

Database IDs

• CAS Number: 850568-47-7
• MDL Number: MFCD06659820
• PubChem SID: 162043239
• PubChem CID: 44118766

CALCULATED PROPERTIES

• Acid pKa: 8.745937
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.67132777
• LogD (pH = 7.4): 0.6525485
• Log P: 0.6716
• Molar Refractivity: 41.0255 cm^3
• Polarizability: 16.513641 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-218°C; 214-218°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%