(3-amino-5-nitrophenyl)boronic acid hydrochloride

• ChemBase ID: 74653
• Molecular Formular: C6H8BClN2O4
• Molecular Mass: 218.40272
• Monoisotopic Mass: 218.02656483
• SMILES: Cl.B(c1cc(cc(c1)[N+](=O)[O-])N)(O)O
• Canonical SMILES: Nc1cc(cc(c1)[N+](=O)[O-])B(O)O.Cl
• 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
• InChIKey: QRMMGONMBRVVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-5-nitrophenyl)boronic acid hydrochloride
• IUPAC Traditional name: 3-amino-5-nitrophenylboronic acid hydrochloride
• Synonyms: 3-Amino-5-nitrobenzeneboronic acid hydrochloride 97%; (3-AMINO-5-NITROPHENYL)BORONIC ACID HYDROCHLORIDE; 3-Amino-5-nitrophenylboronic acid hydrochloride; 3-Amino-5-nitrobenzeneboronic acid hydrochloride; 3-氨基-5-硝基苯硼酸盐酸盐

Database IDs

• CAS Number: 389621-79-8
• MDL Number: MFCD03411933
• PubChem SID: 162039572
• PubChem CID: 16427089

CALCULATED PROPERTIES

• Acid pKa: 8.419419
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.80967575
• LogD (pH = 7.4): 0.7707415
• Log P: 0.8102
• Molar Refractivity: 41.6244 cm^3
• Polarizability: 16.635344 Å^3
• Polar Surface Area: 109.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-141°C; 136-141°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%