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

• ChemBase ID: 65958
• Molecular Formular: C7H7BClFO3
• Molecular Mass: 204.3910832
• Monoisotopic Mass: 204.01608038
• SMILES: c1(cc(c(cc1F)Cl)OC)B(O)O
• Canonical SMILES: COc1cc(B(O)O)c(cc1Cl)F
• InChI: InChI=1S/C7H7BClFO3/c1-13-7-2-4(8(11)12)6(10)3-5(7)9/h2-3,11-12H,1H3
• InChIKey: GCQRPPPUHXEHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-fluoro-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2-fluoro-5-methoxyphenylboronic acid
• Synonyms: (4-Chloro-2-fluoro-5-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 153122-60-2
• MDL Number: MFCD12912365
• PubChem SID: 162031697
• PubChem CID: 10932600

CALCULATED PROPERTIES

• Acid pKa: 8.096303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.043507
• LogD (pH = 7.4): 1.9653361
• Log P: 2.0446
• Molar Refractivity: 42.0879 cm^3
• Polarizability: 17.77078 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%