(3-cyano-5-nitrophenyl)boronic acid

• ChemBase ID: 92783
• Molecular Formular: C7H5BN2O4
• Molecular Mass: 191.9366
• Monoisotopic Mass: 192.03423705
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C#N)(O)O
• Canonical SMILES: N#Cc1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C7H5BN2O4/c9-4-5-1-6(8(11)12)3-7(2-5)10(13)14/h1-3,11-12H
• InChIKey: QUEXUUUNGPZTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-cyano-5-nitrophenylboronic acid
• Synonyms: 3-Cyano-5-nitrobenzeneboronic acid; (3-Cyano-5-nitrophenyl)boronic acid; 3-CYANO-5-NITROPHENYLBORONIC ACID; 3-Borono-5-nitrobenzonitrile; 5-Borono-3-cyanonitrobenzene; 3-Cyano-5-nitrobenzeneboronic acid 96+%; 3-氰基-5-硝基苯硼酸

Database IDs

• CAS Number: 913835-33-3
• MDL Number: MFCD03411554
• PubChem SID: 162079481
• PubChem CID: 44119768

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-233°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 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%