(2,4-dibromo-5-methoxyphenyl)boronic acid

• ChemBase ID: 78440
• Molecular Formular: C7H7BBr2O3
• Molecular Mass: 309.74768
• Monoisotopic Mass: 307.88549848
• SMILES: Brc1c(cc(c(c1)Br)B(O)O)OC
• Canonical SMILES: COc1cc(B(O)O)c(cc1Br)Br
• InChI: InChI=1S/C7H7BBr2O3/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,11-12H,1H3
• InChIKey: GOAYGALQWXVCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dibromo-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4-dibromo-5-methoxyphenylboronic acid
• Synonyms: 2,4-Dibromo-5-methoxybenzeneboronic acid; (2,4-Dibromo-5-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 89677-46-3
• MDL Number: MFCD06659860
• PubChem SID: 162043207
• PubChem CID: 44118534

CALCULATED PROPERTIES

• Acid pKa: 8.347183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9700863
• LogD (pH = 7.4): 2.9244673
• Log P: 2.9707
• Molar Refractivity: 52.3123 cm^3
• Polarizability: 22.04457 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%; 98%