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

• ChemBase ID: 142280
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1cc(ccc1F)OC(C)C)(O)O
• Canonical SMILES: CC(Oc1ccc(c(c1)B(O)O)F)C
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-7-3-4-9(11)8(5-7)10(12)13/h3-6,12-13H,1-2H3
• InChIKey: IEBGLDYEUYTUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849062-30-2
• MDL Number: MFCD06411349
• PubChem SID: 24882673; 162236510
• PubChem CID: 16217681

CALCULATED PROPERTIES

• Acid pKa: 8.0909605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2810936
• LogD (pH = 7.4): 2.2020419
• Log P: 2.2822
• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.434536 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-90 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 645206

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