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

• ChemBase ID: 92714
• Molecular Formular: C11H15BN2O5
• Molecular Mass: 266.0582
• Monoisotopic Mass: 266.10740199
• SMILES: B(c1cc(cc(c1)[N+](=O)[O-])C(=O)N(CC)CC)(O)O
• Canonical SMILES: CCN(C(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O)CC
• InChI: InChI=1S/C11H15BN2O5/c1-3-13(4-2)11(15)8-5-9(12(16)17)7-10(6-8)14(18)19/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: BSSTYJYXCIVGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diethylcarbamoyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(diethylcarbamoyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Diethylcarbamoyl)-5-nitrobenzeneboronic acid 98%; 3-Diethylaminocarbonyl-5-nitrophenylboronic acid; 3-Diethylcarbamoyl-5-nitrobenzeneboronic acid; (3-(Diethylcarbamoyl)-5-nitrophenyl)boronic acid; 3-二乙基氨甲酰基-5-硝基苯硼酸

Database IDs

• CAS Number: 871332-82-0
• MDL Number: MFCD07783874
• PubChem SID: 162079412
• PubChem CID: 44119844

CALCULATED PROPERTIES

• Acid pKa: 8.241747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4217178
• LogD (pH = 7.4): 1.364377
• Log P: 1.4225
• Molar Refractivity: 65.293 cm^3
• Polarizability: 25.68078 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°C; 170-173°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%