[3-methoxy-4-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 32813
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: c1(cc(c(cc1)C(=O)OC)OC)B(O)O
• Canonical SMILES: COC(=O)c1ccc(cc1OC)B(O)O
• InChI: InChI=1S/C9H11BO5/c1-14-8-5-6(10(12)13)3-4-7(8)9(11)15-2/h3-5,12-13H,1-2H3
• InChIKey: YCXPWNGIPLGCOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methoxy-4-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-methoxy-4-(methoxycarbonyl)phenylboronic acid
• Synonyms: 3-Methoxy-4-methoxycarbonylphenylboronic acid; 3-Methoxy-4-(methoxycarbonyl)benzeneboronic acid

Database IDs

• CAS Number: 603122-41-4
• MDL Number: MFCD07366483
• PubChem SID: 160996120
• PubChem CID: 17750256

CALCULATED PROPERTIES

• Acid pKa: 8.430304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5341932
• LogD (pH = 7.4): 1.496175
• Log P: 1.5347
• Molar Refractivity: 49.092 cm^3
• Polarizability: 20.526804 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%