(2-ethoxy-4-fluorophenyl)boronic acid

• ChemBase ID: 32698
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(c(cc(cc1)F)OCC)B(O)O
• Canonical SMILES: CCOc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: WCJKVQYVILAKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-4-fluorophenylboronic acid
• Synonyms: 2-Ethoxy-4-fluorophenylboronic acid; 2-Ethoxy-4-fluorobenzeneboronic acid; 2-Ethoxy-4-fluorophenylboronic acid; 2-乙氧基-4-氟苯硼酸

Database IDs

• CAS Number: 480438-58-2
• MDL Number: MFCD03095001
• PubChem SID: 160996005; 24880184
• PubChem CID: 16217201

CALCULATED PROPERTIES

• Acid pKa: 8.451894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8686178
• LogD (pH = 7.4): 1.8323668
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.607203 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-141 °C(lit.); 136-141°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(OCH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 564508

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