(5-ethoxy-2-fluorophenyl)boronic acid

• ChemBase ID: 139624
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: B(c1cc(ccc1F)OCC)(O)O
• Canonical SMILES: CCOc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C8H10BFO3/c1-2-13-6-3-4-8(10)7(5-6)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: ISJGNUFTQTZLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-ethoxy-2-fluorophenylboronic acid
• Synonyms: 5-Ethoxy-2-fluorophenylboronic acid; 5-ETHOXY-2-FLUOROPHENYLBORONIC ACID; 5-乙氧基-2-氟苯硼酸

Database IDs

• CAS Number: 900174-60-9
• MDL Number: MFCD05664321
• PubChem SID: 162233872; 24881505
• PubChem CID: 16217468

CALCULATED PROPERTIES

• Acid pKa: 8.091787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8679957
• LogD (pH = 7.4): 1.7890811
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.607794 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-97 °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): C8H10BFO3

DETAILS

Sigma Aldrich - 594393

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