[3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 92663
• Molecular Formular: C9H11BN2O5
• Molecular Mass: 238.00504
• Monoisotopic Mass: 238.07610186
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)N(C)C)(O)O
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)N(C)C)O
• InChI: InChI=1S/C9H11BN2O5/c1-11(2)9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,1-2H3
• InChIKey: CMEDBCAYQJUDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(dimethylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Dimethylcarbamoyl)-5-nitrobenzeneboronic acid 96%; 3-Dimethylaminocarbonyl-5-nitrophenylboronic acid; 3-Dimethylcarbamoyl-5-nitrobenzeneboronic acid; 3-二甲基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 874219-44-0
• MDL Number: MFCD08235061
• PubChem SID: 162079361
• PubChem CID: 44119821

CALCULATED PROPERTIES

• Acid pKa: 8.242044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73671836
• LogD (pH = 7.4): 0.67941433
• Log P: 0.7375
• Molar Refractivity: 55.7958 cm^3
• Polarizability: 22.03599 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 160-162°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: 98%