(5-fluoro-2-propoxyphenyl)boronic acid

• ChemBase ID: 145120
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1cc(ccc1OCCC)F)(O)O
• Canonical SMILES: CCCOc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C9H12BFO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6,12-13H,2,5H2,1H3
• InChIKey: TVQRNJJJJCUOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 5-fluoro-2-propoxyphenylboronic acid
• Synonyms: 5-Fluoro-2-propoxyphenylboronic acid; 5-FLUORO-2-PROPOXYPHENYLBORONIC ACID; 5-氟-2-丙氧基苯基硼酸

Database IDs

• CAS Number: 480438-73-1
• MDL Number: MFCD05664233
• PubChem SID: 24880255; 162239330
• PubChem CID: 16217217

CALCULATED PROPERTIES

• Acid pKa: 8.244599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.336923
• LogD (pH = 7.4): 2.2799294
• Log P: 2.3377
• Molar Refractivity: 46.5557 cm^3
• Polarizability: 19.434698 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-91 °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 - 565776

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