[2-chloro-4-fluoro-5-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 291459
• Molecular Formular: C8H7BClFO4
• Molecular Mass: 232.4011832
• Monoisotopic Mass: 232.010995
• SMILES: O=C(c1c(F)cc(Cl)c(B(O)O)c1)OC
• Canonical SMILES: COC(=O)c1cc(B(O)O)c(cc1F)Cl
• InChI: InChI=1S/C8H7BClFO4/c1-15-8(12)4-2-5(9(13)14)6(10)3-7(4)11/h2-3,13-14H,1H3
• InChIKey: XAEGZJJQEKHVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-fluoro-5-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-fluoro-5-(methoxycarbonyl)phenylboronic acid
• Synonyms: (2-Chloro-4-fluoro-5-(methoxycarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 957066-03-4
• MDL Number: MFCD09878351
• PubChem SID: 180676990
• PubChem CID: 46738667

CALCULATED PROPERTIES

• Acid pKa: 8.298454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4442136
• LogD (pH = 7.4): 2.3934867
• Log P: 2.4449
• Molar Refractivity: 47.65 cm^3
• Polarizability: 19.73065 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%