[2-fluoro-6-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 142061
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1c(cccc1F)OC(C)C)(O)O
• Canonical SMILES: OB(c1c(OC(C)C)cccc1F)O
• InChI: InChI=1S/C9H12BFO3/c1-6(2)14-8-5-3-4-7(11)9(8)10(12)13/h3-6,12-13H,1-2H3
• InChIKey: WVAMTUDWTJMGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-6-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-6-isopropoxyphenylboronic acid
• Synonyms: 2-Fluoro-6-isopropoxyphenylboronic acid; 2-FLUORO-6-ISOPROPOXYPHENYLBORONIC ACID; 2-氟-6-异丙氧基苯基硼酸

Database IDs

• CAS Number: 870777-17-6
• MDL Number: MFCD06798078
• PubChem SID: 24883023; 162236292
• PubChem CID: 16217760

CALCULATED PROPERTIES

• Acid pKa: 7.8897214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2804427
• LogD (pH = 7.4): 2.160834
• Log P: 2.2822
• Molar Refractivity: 46.4505 cm^3
• Polarizability: 19.43648 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-83 °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%
• Empirical Formula (Hill Notation): C9H12BFO3

DETAILS

Sigma Aldrich - 639397

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