(4-methyl-2-nitrophenyl)boronic acid

• ChemBase ID: 75818
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: B(c1c(cc(cc1)C)[N+](=O)[O-])(O)O
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,10-11H,1H3
• InChIKey: AYHIVXNOPOXRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143697-03-4
• MDL Number: MFCD06659821
• PubChem SID: 162040736
• PubChem CID: 352214

CALCULATED PROPERTIES

• Acid pKa: 7.926856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0589867
• LogD (pH = 7.4): 1.9480075
• Log P: 2.0606
• Molar Refractivity: 41.9652 cm^3
• Polarizability: 17.220814 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-244°C; 240-244°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%; 98%