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

• ChemBase ID: 76488
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1ccc(cc1)CCC(=O)OC)(O)O
• Canonical SMILES: COC(=O)CCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6,13-14H,4,7H2,1H3
• InChIKey: XRKIHUXCUIFHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methoxy-3-oxopropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-methoxy-3-oxopropyl)phenylboronic acid
• Synonyms: 4-(2-Methoxycarbonylethyl)benzeneboronic acid; 4-(2-METHOXYCARBONYLETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850568-44-4
• MDL Number: MFCD04115640
• PubChem SID: 162041392
• PubChem CID: 3779933

CALCULATED PROPERTIES

• Acid pKa: 8.752491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6984586
• LogD (pH = 7.4): 1.6799287
• Log P: 1.6987
• Molar Refractivity: 51.2812 cm^3
• Polarizability: 21.672737 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%