{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142727
• Molecular Formular: C14H12BF3O3
• Molecular Mass: 296.0494896
• Monoisotopic Mass: 296.0831593
• SMILES: B(c1cccc(c1)COc1cccc(c1)C(F)(F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1)COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C14H12BF3O3/c16-14(17,18)11-4-2-6-13(8-11)21-9-10-3-1-5-12(7-10)15(19)20/h1-8,19-20H,9H2
• InChIKey: TVFNNGHGIHZSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[3-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 3-[3′-(Trifluoromethyl)phenoxymethyl]phenylboronic acid; 3-[3′-(三氟甲基)苯氧基甲基]苯硼酸

Database IDs

• CAS Number: 870778-98-6
• MDL Number: MFCD07784353
• PubChem SID: 162236953; 24883819
• PubChem CID: 16217908

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0462413
• LogD (pH = 7.4): 4.026418
• Log P: 4.0465
• Molar Refractivity: 67.653 cm^3
• Polarizability: 26.710575 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-133 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C14H12BF3O3

DETAILS

Sigma Aldrich - 651311

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle