[3-(benzyloxy)-2,6-difluorophenyl]boronic acid

• ChemBase ID: 32612
• Molecular Formular: C13H11BF2O3
• Molecular Mass: 264.0324464
• Monoisotopic Mass: 264.07693105
• SMILES: c1(c(ccc(c1F)OCc1ccccc1)F)B(O)O
• Canonical SMILES: OB(c1c(F)ccc(c1F)OCc1ccccc1)O
• InChI: InChI=1S/C13H11BF2O3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: MUKMMBLTLNKOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)-2,6-difluorophenyl]boronic acid
• IUPAC Traditional name: 3-(benzyloxy)-2,6-difluorophenylboronic acid
• Synonyms: 2,6-Difluoro-5-benzyloxyphenylboronic acid; 3-(Benzyloxy)-2,6-difluorobenzeneboronic acid 98%; 3-Benzyloxy-2,6-difluorophenylboronic acid; 3-(BENZYLOXY)-2,6-DIFLUOROPHENYLBORONIC ACID; 3-苄氧基-2,6-二氟苯硼酸

Database IDs

• CAS Number: 870718-07-3
• MDL Number: MFCD06200705
• PubChem SID: 160995919; 24882733
• PubChem CID: 16217704

CALCULATED PROPERTIES

• Acid pKa: 7.591854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.439218
• LogD (pH = 7.4): 3.227484
• Log P: 3.4427
• Molar Refractivity: 62.1121 cm^3
• Polarizability: 25.030811 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-118 °C(lit.); 112-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OC6H2(F)2B(OH)2

DETAILS

Sigma Aldrich - 635707

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