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

• ChemBase ID: 145115
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1cc(ccc1OC(C)C)F)(O)O
• Canonical SMILES: CC(Oc1ccc(cc1B(O)O)F)C
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6,12-13H,1-2H3
• InChIKey: HURKIYCPAQBJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-isopropoxyphenylboronic acid
• Synonyms: 5-Fluoro-2-isopropoxyphenylboronic acid; 5-FLUORO-2-ISOPROPOXYPHENYLBORONIC ACID; 5-氟-2-异丙氧基苯基硼酸

Database IDs

• CAS Number: 480438-63-9
• MDL Number: MFCD06200684
• PubChem SID: 24880189; 162239325
• PubChem CID: 16217206

CALCULATED PROPERTIES

• Acid pKa: 8.241916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.281418
• LogD (pH = 7.4): 2.2240942
• Log P: 2.2822
• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.434563 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °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%
• Linear Formula: FC6H3(OCH(CH3)2)B(OH)2

DETAILS

Sigma Aldrich - 564559

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle