tris((3-cyano-5-nitrophenyl)boronic acid); N,N-dimethylformamide

• ChemBase ID: 92173
• Molecular Formular: C24H22B3N7O13
• Molecular Mass: 648.90358
• Monoisotopic Mass: 649.155475
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O.B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O.B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O.N(C)(C)C=O
• Canonical SMILES: N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O.N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O.N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O.O=CN(C)C
• InChI: InChI=1S/3C7H5BN2O4.C3H7NO/c3*9-4-5-1-6(8(11)12)3-7(2-5)10(13)14;1-4(2)3-5/h3*1-3,11-12H;3H,1-2H3
• InChIKey: XCIUDARACIUFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris((3-cyano-5-nitrophenyl)boronic acid); N,N-dimethylformamide
• IUPAC Traditional name: tris(3-cyano-5-nitrophenylboronic acid); dimethylformamide
• Synonyms: 3-Cyano-5-nitrobenzeneboronic acid; 1/3 DMF; 3-Cyano-5-nitrobenzeneboronic acid N,N-dimethylformamide (3:1) 97%; N,N-Dimethylformamide tris((3-cyano-5-nitrophenyl)boronate)

Database IDs

• CAS Number: 957034-47-8
• MDL Number: MFCD09258663
• PubChem SID: 162078871
• PubChem CID: 44119767

CALCULATED PROPERTIES

• Acid pKa: 8.260044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4076501
• LogD (pH = 7.4): 1.352528
• Log P: 1.4084
• Molar Refractivity: 42.6456 cm^3
• Polarizability: 17.330473 Å^3
• Polar Surface Area: 107.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%