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

• ChemBase ID: 145111
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1ccc(cc1OC(C)C)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1OC(C)C)F)O
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-9-5-7(11)3-4-8(9)10(12)13/h3-6,12-13H,1-2H3
• InChIKey: RSEFJQODCQCGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 480438-59-3
• MDL Number: MFCD06411287
• PubChem SID: 24880185; 162239321
• PubChem CID: 16217202

CALCULATED PROPERTIES

• Acid pKa: 8.448876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2817144
• LogD (pH = 7.4): 2.2452214
• Log P: 2.2822
• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.433949 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-106 °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 - 564516

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