[2-chloro-5-(trifluoromethyl)thiophen-3-yl]boronic acid

• ChemBase ID: 801577
• Molecular Formular: C5H3BClF3O2S
• Molecular Mass: 230.4003296
• Monoisotopic Mass: 229.95874308
• SMILES: B(O)(O)c1c(sc(c1)C(F)(F)F)Cl
• Canonical SMILES: OB(c1cc(sc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C5H3BClF3O2S/c7-4-2(6(11)12)1-3(13-4)5(8,9)10/h1,11-12H
• InChIKey: MXNKNPBEDLDSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(trifluoromethyl)thiophen-3-yl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)thiophen-3-ylboronic acid
• Synonyms: 2-CHLORO-5-(TRIFLUOROMETHYL)THIOPHENE-3-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.034909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7864413
• LogD (pH = 7.4): 2.697558
• Log P: 2.7877
• Molar Refractivity: 37.4318 cm^3
• Polarizability: 15.801112 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%