[2-(3,5-difluorophenoxymethyl)phenyl]boronic acid

• ChemBase ID: 142392
• Molecular Formular: C13H11BF2O3
• Molecular Mass: 264.0324464
• Monoisotopic Mass: 264.07693105
• SMILES: B(c1ccccc1COc1cc(cc(c1)F)F)(O)O
• Canonical SMILES: Fc1cc(OCc2ccccc2B(O)O)cc(c1)F
• InChI: InChI=1S/C13H11BF2O3/c15-10-5-11(16)7-12(6-10)19-8-9-3-1-2-4-13(9)14(17)18/h1-7,17-18H,8H2
• InChIKey: HHJHWQLXFNFSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-difluorophenoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(3,5-difluorophenoxymethyl)phenylboronic acid
• Synonyms: 2-[(3′,5′-Difluorophenoxy)methyl]phenylboronic acid; 2-[(3′,5′-二氟苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 1218790-92-1
• MDL Number: MFCD11656035
• PubChem SID: 162236622
• PubChem CID: 46739756

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.442376
• LogD (pH = 7.4): 3.4176786
• Log P: 3.4427
• Molar Refractivity: 62.1121 cm^3
• Polarizability: 25.026188 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-175 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C13H11BF2O3

DETAILS

Sigma Aldrich - 667072

Packaging
1, 5 g in glass bottle