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

• ChemBase ID: 32880
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: c1(cc(c(cc1)OC)C(F)(F)F)B(O)O
• Canonical SMILES: COc1ccc(cc1C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H8BF3O3/c1-15-7-3-2-5(9(13)14)4-6(7)8(10,11)12/h2-4,13-14H,1H3
• InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methoxy-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-methoxy-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Methoxy-3-(trifluoromethyl)phenylboronic acid; 4-Methoxy-3-(trifluoromethyl)benzeneboronic acid 98%; [4-methoxy-3-(trifluoromethyl)phenyl]-boronic acid

Database IDs

• CAS Number: 149507-36-8
• MDL Number: MFCD07363790
• PubChem SID: 160996187
• PubChem CID: 17750052

CALCULATED PROPERTIES

• Acid pKa: 8.791585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2696793
• LogD (pH = 7.4): 2.252713
• Log P: 2.2699
• Molar Refractivity: 43.0404 cm^3
• Polarizability: 17.347937 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%