{2-[4-(trifluoromethoxy)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142645
• Molecular Formular: C14H12BF3O4
• Molecular Mass: 312.0488896
• Monoisotopic Mass: 312.07807392
• SMILES: B(c1ccccc1COc1ccc(cc1)OC(F)(F)F)(O)O
• Canonical SMILES: OB(c1ccccc1COc1ccc(cc1)OC(F)(F)F)O
• InChI: InChI=1S/C14H12BF3O4/c16-14(17,18)22-12-7-5-11(6-8-12)21-9-10-3-1-2-4-13(10)15(19)20/h1-8,19-20H,9H2
• InChIKey: VVFYLZIEJWOSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethoxy)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenoxymethyl]phenylboronic acid
• Synonyms: 2-[[4′-(Trifluoromethoxy)phenoxy]methyl]phenylboronic acid; 2-[[4′-(三氟甲氧基)苯氧基]甲基]苯硼酸

Database IDs

• CAS Number: 849062-07-3
• MDL Number: MFCD07369751
• PubChem SID: 162236871; 24883698
• PubChem CID: 16217879

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8458757
• LogD (pH = 7.4): 4.8211784
• Log P: 4.8462
• Molar Refractivity: 64.7496 cm^3
• Polarizability: 27.474089 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-167 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C14H12BF3O4

DETAILS

Sigma Aldrich - 652156

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle