(3-ethoxy-5-fluorophenyl)boronic acid

• ChemBase ID: 32796
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(cc(cc(c1)F)OCC)B(O)O
• Canonical SMILES: CCOc1cc(cc(c1)F)B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h3-5,11-12H,2H2,1H3
• InChIKey: OVVBLFYHZAMJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-5-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-ethoxy-5-fluorophenylboronic acid
• Synonyms: 3-Ethoxy-5-fluorobenzeneboronic acid; 3-Ethoxy-5-fluorophenylboronic acid; 3-Ethoxy-5-fluorobenzeneboronic acid 95%; 3-乙氧基-5-氟苯硼酸

Database IDs

• CAS Number: 850589-53-6
• MDL Number: MFCD07363779
• PubChem SID: 160996103
• PubChem CID: 44558175

CALCULATED PROPERTIES

• Acid pKa: 8.49144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8686597
• LogD (pH = 7.4): 1.8354449
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.606144 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158°C; 155-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 98%