[3-bromo-5-(ethoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 87730
• Molecular Formular: C9H10BBrO4
• Molecular Mass: 272.8883
• Monoisotopic Mass: 271.9855512
• SMILES: B(c1cc(cc(c1)C(=O)OCC)Br)(O)O
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C9H10BBrO4/c1-2-15-9(12)6-3-7(10(13)14)5-8(11)4-6/h3-5,13-14H,2H2,1H3
• InChIKey: KNUQTRXBSGKILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(ethoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-(ethoxycarbonyl)phenylboronic acid
• Synonyms: 3-Bromo-5-(ethoxycarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 913835-88-8
• MDL Number: MFCD08689516
• PubChem SID: 162074770
• PubChem CID: 44119368

CALCULATED PROPERTIES

• Acid pKa: 8.491247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9212594
• LogD (pH = 7.4): 2.8880308
• Log P: 2.9217
• Molar Refractivity: 55.0002 cm^3
• Polarizability: 22.722385 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-157°C

Safety Information

• Storage Warning: Irritant/Keep Cold