(2-ethoxy-6-fluorophenyl)boronic acid

• ChemBase ID: 32703
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(c(cccc1F)OCC)B(O)O
• Canonical SMILES: CCOc1cccc(c1B(O)O)F
• InChI: InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: HJRTVQOQSGKXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-6-fluorophenylboronic acid
• Synonyms: 2-Ethoxy-6-fluorophenylboronic acid; 2-Ethoxy-6-fluorophenylboronic acid; 2-乙氧基-6-氟苯硼酸

Database IDs

• CAS Number: 957062-68-9
• MDL Number: MFCD05664322
• PubChem SID: 24881516; 160996010
• PubChem CID: 16217469

CALCULATED PROPERTIES

• Acid pKa: 7.8927073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8673549
• LogD (pH = 7.4): 1.7484612
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.609709 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132 °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: 95+%; 98%
• Empirical Formula (Hill Notation): C8H10BFO3

DETAILS

Sigma Aldrich - 594504

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