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

• ChemBase ID: 32805
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: c1(cc(cc(c1)OC(C)C)F)B(O)O
• Canonical SMILES: CC(Oc1cc(cc(c1)F)B(O)O)C
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-9-4-7(10(12)13)3-8(11)5-9/h3-6,12-13H,1-2H3
• InChIKey: HJJYROZZJOJOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-isopropoxyphenylboronic acid
• Synonyms: 3-Fluoro-5-isopropoxyphenylboronic acid; 3-Fluoro-5-isopropoxybenzeneboronic acid 98%; 3-Fluoro-5-(isopropoxy)phenylboronic acid

Database IDs

• CAS Number: 1195945-65-3; 850589-54-7
• MDL Number: MFCD07363781
• PubChem SID: 160996112
• PubChem CID: 44558177

CALCULATED PROPERTIES

• Acid pKa: 8.490565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2817588
• LogD (pH = 7.4): 2.2484796
• Log P: 2.2822
• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.432873 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%