(2-methyl-3,5-dinitrophenyl)boronic acid

• ChemBase ID: 76490
• Molecular Formular: C7H7BN2O6
• Molecular Mass: 225.95128
• Monoisotopic Mass: 226.03971635
• SMILES: B(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C)(O)O
• Canonical SMILES: [O-][N+](=O)c1cc(B(O)O)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7BN2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3,11-12H,1H3
• InChIKey: ZESXGHPFWNSQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-3,5-dinitrophenyl)boronic acid
• IUPAC Traditional name: 2-methyl-3,5-dinitrophenylboronic acid
• Synonyms: 2-Borono-4,6-dinitrotoluene; 3,5-Dinitro-2-methylbenzeneboronic acid 96%; (3,5-DINITRO-2-METHYLPHENYL)BORONIC ACID; 3,5-Dinitro-2-methylbenzeneboronic acid; 3,5-二硝基-2-甲基苯硼酸

Database IDs

• CAS Number: 24341-76-2
• MDL Number: MFCD00757434
• PubChem SID: 162041394
• PubChem CID: 4353496

CALCULATED PROPERTIES

• Acid pKa: 8.138834
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0132089
• LogD (pH = 7.4): 1.9417571
• Log P: 2.0142
• Molar Refractivity: 48.2857 cm^3
• Polarizability: 19.266386 Å^3
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-128°C; 122-128°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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%