[3-(methoxycarbonyl)-4-methylphenyl]boronic acid

• ChemBase ID: 292168
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: Cc1ccc(B(O)O)cc1C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1C)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h3-5,12-13H,1-2H3
• InChIKey: CDWTTYCJDYKRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methoxycarbonyl)-4-methylphenyl]boronic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-4-methylphenylboronic acid
• Synonyms: (3-(Methoxycarbonyl)-4-methylphenyl)boronic acid

Database IDs

• CAS Number: 1048330-10-4
• MDL Number: MFCD13191800
• PubChem SID: 180677699
• PubChem CID: 54758887

CALCULATED PROPERTIES

• Acid pKa: 8.696311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2543252
• LogD (pH = 7.4): 2.2332988
• Log P: 2.2546
• Molar Refractivity: 47.67 cm^3
• Polarizability: 19.737247 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%