(2-ethoxy-5-fluorophenyl)boronic acid

• ChemBase ID: 32700
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(c(ccc(c1)F)OCC)B(O)O
• Canonical SMILES: CCOc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C8H10BFO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: LOVFKIWGXGWXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 864301-27-9; 279263-10-4
• MDL Number: MFCD05664328
• PubChem SID: 24881547; 160996007
• PubChem CID: 16217479

CALCULATED PROPERTIES

• Acid pKa: 8.2448225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8683234
• LogD (pH = 7.4): 1.8113573
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.607813 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-113 °C(lit.); 108-113°CC

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 - 594954

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle