{3-[4-(trifluoromethoxy)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142156
• Molecular Formular: C14H12BF3O4
• Molecular Mass: 312.0488896
• Monoisotopic Mass: 312.07807392
• SMILES: B(c1cccc(c1)COc1ccc(cc1)OC(F)(F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1)COc1ccc(cc1)OC(F)(F)F)O
• InChI: InChI=1S/C14H12BF3O4/c16-14(17,18)22-13-6-4-12(5-7-13)21-9-10-2-1-3-11(8-10)15(19)20/h1-8,19-20H,9H2
• InChIKey: ORLMAWFFRKHIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(trifluoromethoxy)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenoxymethyl]phenylboronic acid
• Synonyms: 3-[[4′-(Trifluoromethoxy)phenoxy]methyl]phenylboronic acid; 3-[[4′-(三氟甲氧基)苯氧基]甲基]苯硼酸

Database IDs

• CAS Number: 849062-06-2
• MDL Number: MFCD07369747
• PubChem SID: 162236386; 24883689
• PubChem CID: 16217874

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8459415
• LogD (pH = 7.4): 4.826118
• Log P: 4.8462
• Molar Refractivity: 64.7496 cm^3
• Polarizability: 27.473688 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-127 °C
• Boiling Point: 118-127 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C14H12BF3O4

DETAILS

Sigma Aldrich - 652075

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