[3-fluoro-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 145042
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1ccc(c(c1)F)OC(C)C)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1F)B(O)O)C
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6,12-13H,1-2H3
• InChIKey: XZQQJUVWZYJYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-isopropoxyphenylboronic acid
• Synonyms: 3-Fluoro-4-isopropoxybenzeneboronic acid; [3-Fluoro-4-(1-methylethoxy)phenyl]boronic acid; 3-Fluoro-4-isopropoxyphenylboronic acid; 3-FLUORO-4-ISOPROPOXYPHENYLBORONIC ACID; 3-氟-4-异丙氧基苯基硼酸

Database IDs

• CAS Number: 480438-54-8
• MDL Number: MFCD05865163
• PubChem SID: 24880149; 162239252
• PubChem CID: 16217198

CALCULATED PROPERTIES

• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.43281 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.720835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2819402
• LogD (pH = 7.4): 2.2620416
• Log P: 2.2822

PROPERTIES

Physical Property

• Melting Point: 112-117 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12BFO3

DETAILS

Sigma Aldrich - 564060

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle
Application
Reactant involved in:
• Synthesis of azaxanthene based selective glucocorticoid receptor modulators1
• Suzuki and Stille coupling for synthesis of oral venous antithrombotic drugs2