(5-chloro-2-fluoro-4-methoxyphenyl)boronic acid

• ChemBase ID: 812759
• Molecular Formular: C7H7BClFO3
• Molecular Mass: 204.3910832
• Monoisotopic Mass: 204.01608038
• SMILES: B(O)(O)c1c(cc(c(c1)Cl)OC)F
• Canonical SMILES: COc1cc(F)c(cc1Cl)B(O)O
• InChI: InChI=1S/C7H7BClFO3/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3,11-12H,1H3
• InChIKey: CUIYIOBADMFFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-fluoro-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-fluoro-4-methoxyphenylboronic acid
• Synonyms: 5-CHLORO-2-FLUORO-4-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-18-1

CALCULATED PROPERTIES

• Acid pKa: 8.227789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0437922
• LogD (pH = 7.4): 1.9846978
• Log P: 2.0446
• Molar Refractivity: 42.0879 cm^3
• Polarizability: 17.759066 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%