[3-bromo-5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 142227
• Molecular Formular: C9H11BBrFO3
• Molecular Mass: 276.8952432
• Monoisotopic Mass: 275.99686483
• SMILES: B(c1cc(cc(c1OC(C)C)Br)F)(O)O
• Canonical SMILES: CC(Oc1c(Br)cc(cc1B(O)O)F)C
• InChI: InChI=1S/C9H11BBrFO3/c1-5(2)15-9-7(10(13)14)3-6(12)4-8(9)11/h3-5,13-14H,1-2H3
• InChIKey: QPUAAHCYYDGERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-fluoro-2-isopropoxyphenylboronic acid
• Synonyms: 3-Bromo-5-fluoro-2-isopropoxyphenylboronic acid; 3-BROMO-5-FLUORO-2-ISOPROPOXYPHENYLBORONIC ACID; 3-溴-5-氟-2-异丙氧基苯硼酸

Database IDs

• CAS Number: 352534-84-0
• MDL Number: MFCD06798051
• PubChem SID: 24878612; 162236457
• PubChem CID: 16217051

CALCULATED PROPERTIES

• Acid pKa: 8.1674185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.073072
• LogD (pH = 7.4): 3.005829
• Log P: 3.074
• Molar Refractivity: 54.0733 cm^3
• Polarizability: 22.404581 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(F)(OCH(CH3)2)B(OH)2

DETAILS

Sigma Aldrich - 542520

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