(2-methyl-5-nitrophenyl)boronic acid

• ChemBase ID: 74801
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(c1c(ccc(c1)[N+](=O)[O-])C)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)[N+](=O)[O-])O
• InChI: InChI=1S/C7H8BNO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4,10-11H,1H3
• InChIKey: HRJFQIRIDFXMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 2-methyl-5-nitrophenylboronic acid
• Synonyms: 3-Borono-4-methylnitrobenzene; 2-Borono-4-nitrotoluene; 2-Methyl-5-nitrobenzeneboronic acid 96%; 2-Methyl-5-nitrobenzeneboronic acid; (2-METHYL-5-NITROPHENYL)BORONIC ACID; 2-甲基-5-硝基苯硼酸

Database IDs

• CAS Number: 100960-11-0
• MDL Number: MFCD00757435
• PubChem SID: 162039719
• PubChem CID: 2773513

CALCULATED PROPERTIES

• Acid pKa: 8.461485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0601282
• LogD (pH = 7.4): 2.0246375
• Log P: 2.0606
• Molar Refractivity: 41.9652 cm^3
• Polarizability: 17.21781 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-66°C; 62-66°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%