[3-(benzylamino)-5-nitrophenyl]boronic acid hydrochloride

• ChemBase ID: 87649
• Molecular Formular: C13H14BClN2O4
• Molecular Mass: 308.52526
• Monoisotopic Mass: 308.07351502
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])NCc1ccccc1)(O)O.Cl
• Canonical SMILES: OB(c1cc(NCc2ccccc2)cc(c1)[N+](=O)[O-])O.Cl
• InChI: InChI=1S/C13H13BN2O4.ClH/c17-14(18)11-6-12(8-13(7-11)16(19)20)15-9-10-4-2-1-3-5-10;/h1-8,15,17-18H,9H2;1H
• InChIKey: YSXGPPOSKCOXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzylamino)-5-nitrophenyl]boronic acid hydrochloride
• IUPAC Traditional name: 3-(benzylamino)-5-nitrophenylboronic acid hydrochloride
• Synonyms: 3-(Benzylamino)-5-nitrobenzeneboronic acid hydrochloride 95%; 3-Benzylamino-5-nitrophenylboronic acid hydrochloride; 3-Benzylamino-5-nitrobenzeneboronic acid hydrochloride; (3-(Benzylamino)-5-nitrophenyl)boronic acid hydrochloride; 3-苄氨基-5-硝基苯硼酸盐酸盐

Database IDs

• CAS Number: 913835-78-6
• MDL Number: MFCD08689484
• PubChem SID: 162074689
• PubChem CID: 44119338

CALCULATED PROPERTIES

• Molar Refractivity: 72.7346 cm^3
• Polarizability: 27.97671 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.512602
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9433932
• LogD (pH = 7.4): 2.9117868
• Log P: 2.9439

PROPERTIES

Physical Property

• Melting Point: 210-212°C; 210-212°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%; 95+%