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

• ChemBase ID: 76515
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cc(ccc1)CCC(=O)OC)(O)O
• Canonical SMILES: COC(=O)CCc1cccc(c1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-4,7,13-14H,5-6H2,1H3
• InChIKey: IPXZIWCEVNDHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methoxy-3-oxopropyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-methoxy-3-oxopropyl)phenylboronic acid
• Synonyms: Methyl 3-(3-boronophenyl)propionate; 3-(2-Methoxycarbonylethyl)benzeneboronic acid 97%; METHYL 3-(3-BORONOPHENYL)PROPIONATE

Database IDs

• CAS Number: 833472-82-5
• MDL Number: MFCD04115648
• PubChem SID: 162041419
• PubChem CID: 4993880

CALCULATED PROPERTIES

• Acid pKa: 8.741705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6984525
• LogD (pH = 7.4): 1.6794668
• Log P: 1.6987
• Molar Refractivity: 51.2812 cm^3
• Polarizability: 21.67277 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%