(4-cyano-2-nitrophenyl)boronic acid

• ChemBase ID: 32848
• Molecular Formular: C7H5BN2O4
• Molecular Mass: 191.9366
• Monoisotopic Mass: 192.03423705
• SMILES: c1(c(cc(cc1)C#N)[N+](=O)[O-])B(O)O
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C7H5BN2O4/c9-4-5-1-2-6(8(11)12)7(3-5)10(13)14/h1-3,11-12H
• InChIKey: YDIOTBNYNPBRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-cyano-2-nitrophenylboronic acid
• Synonyms: 4-Cyano-2-nitrophenylboronic acid; 4-Cyano-2-nitrobenzeneboronic acid 95%; 4-Cyano-2-nitrobenzeneboronic acid; (4-CYANO-2-NITROPHENYL)BORONIC ACID; 4-氰基-2-硝基苯硼酸

Database IDs

• CAS Number: 850568-46-6
• MDL Number: MFCD04115646
• PubChem SID: 160996155
• PubChem CID: 3870635

CALCULATED PROPERTIES

• Acid pKa: 7.7443614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4059463
• LogD (pH = 7.4): 1.2467492
• Log P: 1.4084
• Molar Refractivity: 42.6456 cm^3
• Polarizability: 17.334225 Å^3
• Polar Surface Area: 107.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-116°C; 110-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 98%