(2-bromo-6-fluoro-3-propoxyphenyl)boronic acid

• ChemBase ID: 142302
• Molecular Formular: C9H11BBrFO3
• Molecular Mass: 276.8952432
• Monoisotopic Mass: 275.99686483
• SMILES: B(c1c(ccc(c1Br)OCCC)F)(O)O
• Canonical SMILES: CCCOc1ccc(c(c1Br)B(O)O)F
• InChI: InChI=1S/C9H11BBrFO3/c1-2-5-15-7-4-3-6(12)8(9(7)11)10(13)14/h3-4,13-14H,2,5H2,1H3
• InChIKey: AIRJDYNENADRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-6-fluoro-3-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2-bromo-6-fluoro-3-propoxyphenylboronic acid
• Synonyms: 2-Bromo-6-fluoro-3-propoxyphenylboronic acid; 2-BROMO-6-FLUORO-3-PROPOXYPHENYLBORONIC ACID; 2-溴-6-氟-3-丙氧基苯硼酸

Database IDs

• CAS Number: 849052-20-6
• MDL Number: MFCD06411369
• PubChem SID: 24883396; 162236532
• PubChem CID: 16217825

CALCULATED PROPERTIES

• Acid pKa: 7.830794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1274881
• LogD (pH = 7.4): 2.9930062
• Log P: 3.1295
• Molar Refractivity: 54.1785 cm^3
• Polarizability: 22.404757 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11BBrFO3

DETAILS

Sigma Aldrich - 645729

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle