{3-[(3-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 141470
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1cccc(c1)OCc1cccc(c1)F)(O)O
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8,16-17H,9H2
• InChIKey: OGVHSTHPCKWLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-(3′-Fluorobenzyloxy)phenylboronic acid; 3-(3′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 1072951-62-2
• MDL Number: MFCD08276822
• PubChem SID: 24884551; 162235704
• PubChem CID: 16218126

CALCULATED PROPERTIES

• Acid pKa: 8.654109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3028972
• LogD (pH = 7.4): 3.2797825
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.300503 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 661872

General description
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle