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

• ChemBase ID: 298396
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(c1ccc(cc1)C(=O)N(C)CO)(O)O
• Canonical SMILES: OCN(C(=O)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C9H12BNO4/c1-11(6-12)9(13)7-2-4-8(5-3-7)10(14)15/h2-5,12,14-15H,6H2,1H3
• InChIKey: IXHHOQVDMSMZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(hydroxymethyl)(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[hydroxymethyl(methyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(N,O-Dimethylhydroxylaminocarbonyl)benzeneboronic acid; 4-Borono-N-methoxy-N-methylbenzamide; 4-[Methoxy(methyl)carbamoyl]benzeneboronic acid; 4-[4-甲氧基(甲基)氨甲酰基]苯硼酸

Database IDs

• CAS Number: 179055-26-6
• MDL Number: MFCD04115671
• PubChem SID: 180683927
• PubChem CID: 73995556

CALCULATED PROPERTIES

• Acid pKa: 8.590458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.40794942
• LogD (pH = 7.4): 0.38129807
• Log P: 0.4083
• Molar Refractivity: 50.5771 cm^3
• Polarizability: 20.711895 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-124°C

Safety Information

• 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: 97%