[4-ethoxy-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32853
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: c1(cc(c(cc1)OCC)C(F)(F)F)B(O)O
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)B(O)O
• InChI: InChI=1S/C9H10BF3O3/c1-2-16-8-4-3-6(10(14)15)5-7(8)9(11,12)13/h3-5,14-15H,2H2,1H3
• InChIKey: SHCPXHBLEGXHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-ethoxy-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-ethoxy-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Ethoxy-3-(trifluoromethyl)phenylboronic acid; 3-Borono-6-ethoxybenzotrifluoride; 4-Ethoxy-3-(trifluoromethyl)benzeneboronic acid 98%; 4-ETHOXY-3-(TRIFLUOROMETHYL)BENZENEBORONIC ACID

Database IDs

• CAS Number: 871329-83-8; 313545-39-0
• MDL Number: MFCD07363789
• PubChem SID: 160996160
• PubChem CID: 44558184

CALCULATED PROPERTIES

• Acid pKa: 8.789503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6121783
• LogD (pH = 7.4): 2.595132
• Log P: 2.6124
• Molar Refractivity: 47.789 cm^3
• Polarizability: 19.138409 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C

Safety Information

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

Product Information

• Purity: 98%