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

• ChemBase ID: 87726
• Molecular Formular: C8H8BBrO4
• Molecular Mass: 258.86172
• Monoisotopic Mass: 257.96990114
• SMILES: B(c1cc(cc(c1)C(=O)OC)Br)(O)O
• Canonical SMILES: COC(=O)c1cc(cc(c1)Br)B(O)O
• InChI: InChI=1S/C8H8BBrO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
• InChIKey: CJSWOALHLRQFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: 3-Bromo-5-(methoxycarbonyl)benzeneboronic acid 96%; (3-Bromo-5-(methoxycarbonyl)phenyl)boronic acid; 3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID

Database IDs

• CAS Number: 913835-87-7
• MDL Number: MFCD08689544
• PubChem SID: 162074766
• PubChem CID: 44119365

CALCULATED PROPERTIES

• Acid pKa: 8.491412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5787597
• LogD (pH = 7.4): 2.545543
• Log P: 2.5792
• Molar Refractivity: 50.2516 cm^3
• Polarizability: 20.919132 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 96%; 98%