(2-chloro-3-ethoxy-6-fluorophenyl)boronic acid

• ChemBase ID: 32665
• Molecular Formular: C8H9BClFO3
• Molecular Mass: 218.4176632
• Monoisotopic Mass: 218.03173045
• SMILES: c1(c(c(ccc1F)OCC)Cl)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1Cl)B(O)O)F
• InChI: InChI=1S/C8H9BClFO3/c1-2-14-6-4-3-5(11)7(8(6)10)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: OYOREJXDXHCMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-ethoxy-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-3-ethoxy-6-fluorophenylboronic acid
• Synonyms: 3-Borono-2-chloro-4-fluorophenyl ethyl ether; 3-Borono-2-chloro-4-fluorophenetole; 2-Chloro-3-ethoxy-6-fluorobenzeneboronic acid; 2-Chloro-3-ethoxy-6-fluorophenylboronic acid

Database IDs

• CAS Number: 957120-93-3
• MDL Number: MFCD09800880
• PubChem SID: 160995972
• PubChem CID: 44558144

CALCULATED PROPERTIES

• Acid pKa: 7.7989607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3849354
• LogD (pH = 7.4): 2.2417436
• Log P: 2.3871
• Molar Refractivity: 46.8365 cm^3
• Polarizability: 19.587955 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%