(3-ethoxy-2-fluorophenyl)boronic acid

• ChemBase ID: 32721
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(c(c(ccc1)OCC)F)B(O)O
• Canonical SMILES: CCOc1cccc(c1F)B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: DCUXBPVUKGENEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-ethoxy-2-fluorophenylboronic acid
• Synonyms: 2-Fluoro-3-ethoxyphenylboronic acid; 3-Ethoxy-2-fluorophenylboronic acid; 3-ETHOXY-2-FLUOROPHENYLBORONIC ACID; 3-乙氧基-2-氟苯硼酸

Database IDs

• CAS Number: 855230-61-4
• MDL Number: MFCD06798077
• PubChem SID: 160996028; 24883022
• PubChem CID: 16217759

CALCULATED PROPERTIES

• Acid pKa: 8.113572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8680497
• LogD (pH = 7.4): 1.7926736
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.608252 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

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• 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 - 639389

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