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

• ChemBase ID: 142688
• Molecular Formular: C14H12BF3O3
• Molecular Mass: 296.0494896
• Monoisotopic Mass: 296.0831593
• SMILES: B(c1ccc(cc1)COc1cccc(c1)C(F)(F)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C14H12BF3O3/c16-14(17,18)11-2-1-3-13(8-11)21-9-10-4-6-12(7-5-10)15(19)20/h1-8,19-20H,9H2
• InChIKey: IOZGRQTUNSRWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 4-(3′-(Trifluoromethyl)phenoxymethyl)phenylboronic acid; 4-[3′-(三氟甲基)苯氧基甲基]苯硼酸

Database IDs

• CAS Number: 849062-03-9
• MDL Number: MFCD07369740
• PubChem SID: 162236914; 24883809
• PubChem CID: 16217903

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.046255
• LogD (pH = 7.4): 4.027471
• Log P: 4.0465
• Molar Refractivity: 67.653 cm^3
• Polarizability: 26.710518 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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): C14H12BF3O3

DETAILS

Sigma Aldrich - 651222

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