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

• ChemBase ID: 296074
• Molecular Formular: C7H7BN2O6
• Molecular Mass: 225.95128
• Monoisotopic Mass: 226.03971635
• SMILES: B(c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)O
• InChI: InChI=1S/C7H7BN2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3,11-12H,1H3
• InChIKey: DTWIWVTWNMEZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-3,5-dinitrophenyl)boronic acid
• IUPAC Traditional name: 4-methyl-3,5-dinitrophenylboronic acid
• Synonyms: 3,5-Dinitro-4-methylphenylboronic acid; 3,5-Dinitro-p-tolueneboronic acid; 3,5-Dinitro-4-methylbenzeneboronic acid; 3,5-二硝基-4-甲基苯硼酸

Database IDs

• CAS Number: 28249-49-2
• MDL Number: MFCD08060935
• PubChem SID: 180681605
• PubChem CID: 17998947

CALCULATED PROPERTIES

• Acid pKa: 8.201328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0133417
• LogD (pH = 7.4): 1.950799
• Log P: 2.0142
• Molar Refractivity: 48.2857 cm^3
• Polarizability: 19.267578 Å^3
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 280°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%