{4-[(2-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 140370
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1ccc(cc1)OCc1ccccc1F)(O)O
• Canonical SMILES: Fc1ccccc1COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-13-4-2-1-3-10(13)9-18-12-7-5-11(6-8-12)14(16)17/h1-8,16-17H,9H2
• InChIKey: MSMQSLDBKPNEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 4-(2′-Fluorobenzyloxy)phenylboronic acid; 4-(2′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 1072951-78-0
• MDL Number: MFCD08705274
• PubChem SID: 162234614
• PubChem CID: 43327880

CALCULATED PROPERTIES

• Acid pKa: 8.875587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.303018
• LogD (pH = 7.4): 3.288987
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.299952 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C13H12BFO3

DETAILS

Sigma Aldrich - 666785

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