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

• ChemBase ID: 298425
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1cccc(c1)C(=O)N(C)CO)(O)O
• Canonical SMILES: OCN(C(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C9H12BNO4/c1-11(6-12)9(13)7-3-2-4-8(5-7)10(14)15/h2-5,12,14-15H,6H2,1H3
• InChIKey: RMQDCKWBBIUVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(hydroxymethyl)(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[hydroxymethyl(methyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(N,O-Dimethylhydroxylaminocarbonyl)benzeneboronic acid; 3-Borono-N-methoxy-N-methylbenzamide; 3-[Methoxy(methyl)carbamoyl]benzeneboronic acid; 3-[甲氧基(甲基)氨甲酰基]苯硼酸

Database IDs

• CAS Number: 723281-57-0
• MDL Number: MFCD04115699
• PubChem SID: 180683956
• PubChem CID: 73995578

CALCULATED PROPERTIES

• Acid pKa: 8.606799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40796235
• LogD (pH = 7.4): 0.3822665
• Log P: 0.4083
• Molar Refractivity: 50.5771 cm^3
• Polarizability: 20.711103 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%