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

• ChemBase ID: 144604
• Molecular Formular: C9H11BBrFO3
• Molecular Mass: 276.8952432
• Monoisotopic Mass: 275.99686483
• SMILES: B(c1c(ccc(c1F)OC(C)C)Br)(O)O
• Canonical SMILES: CC(Oc1ccc(c(c1F)B(O)O)Br)C
• InChI: InChI=1S/C9H11BBrFO3/c1-5(2)15-7-4-3-6(11)8(9(7)12)10(13)14/h3-5,13-14H,1-2H3
• InChIKey: JIDCDBHYZFYNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-bromo-2-fluoro-3-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 6-bromo-2-fluoro-3-isopropoxyphenylboronic acid
• Synonyms: 6-Bromo-2-fluoro-3-isopropoxyphenylboronic acid; 6-溴-2-氟-3-异丙氧基苯硼酸

Database IDs

• CAS Number: 1072951-99-5
• MDL Number: MFCD08457649
• PubChem SID: 24884869; 162238816
• PubChem CID: 16218193

CALCULATED PROPERTIES

• Acid pKa: 7.851951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0720835
• LogD (pH = 7.4): 2.9431205
• Log P: 3.074
• Molar Refractivity: 54.0733 cm^3
• Polarizability: 22.398052 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: ((CH3)2CHO)C6H2(Br)(F)B(OH)2

DETAILS

Sigma Aldrich - 666890

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle