{2-[3-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 139889
• Molecular Formular: C14H12BF3O3
• Molecular Mass: 296.0494896
• Monoisotopic Mass: 296.0831593
• SMILES: B(c1ccccc1COc1cccc(c1)C(F)(F)F)(O)O
• Canonical SMILES: OB(c1ccccc1COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C14H12BF3O3/c16-14(17,18)11-5-3-6-12(8-11)21-9-10-4-1-2-7-13(10)15(19)20/h1-8,19-20H,9H2
• InChIKey: YCLVPNCQCUGEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 2-[[3′-(Trifluormethyl)-phenoxy]-methyl]-phenylboronsäure; 2-[(3′-(Trifluoromethyl)phenoxy)methyl]phenylboronic acid; 2-[(3′-(三氟甲基)苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 1072951-60-0
• MDL Number: MFCD09038421
• PubChem SID: 24884823; 162234136
• PubChem CID: 16218179

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.046176
• LogD (pH = 7.4): 4.0214787
• Log P: 4.0465
• Molar Refractivity: 67.653 cm^3
• Polarizability: 26.710981 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C14H12BF3O3

DETAILS

Sigma Aldrich - 666866

General description
May contain varying amounts of anhydride
Packaging
2, 10 g in glass bottle