{3-[ethyl(methyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 92699
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1cc(ccc1)C(=O)N(C)CC)(O)O
• Canonical SMILES: CCN(C(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-5-4-6-9(7-8)11(14)15/h4-7,14-15H,3H2,1-2H3
• InChIKey: WVUBMQPFOZJFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[ethyl(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[ethyl(methyl)carbamoyl]phenylboronic acid
• Synonyms: 3-[(N-Ethyl-N-methylamino)carbonyl]benzeneboronic acid 98%; 3-(N-Ethyl-N-methylaminocarbonyl)phenylboronic acid; 3-[Ethyl(methyl)carbamoyl]benzeneboronic acid; 3-[乙基(甲基)氨甲酰]苯硼酸

Database IDs

• CAS Number: 871333-07-2
• MDL Number: MFCD08056369
• PubChem SID: 162079397
• PubChem CID: 44119833

CALCULATED PROPERTIES

• Acid pKa: 8.608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1260632
• LogD (pH = 7.4): 1.1004362
• Log P: 1.1264
• Molar Refractivity: 54.2239 cm^3
• Polarizability: 21.894136 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-76°C; 73-76°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%