{3-[(2-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142745
• Molecular Formular: C13H12BFO3
• Molecular Mass: 246.0419832
• Monoisotopic Mass: 246.08635286
• SMILES: B(c1cccc(c1)OCc1ccccc1F)(O)O
• Canonical SMILES: Fc1ccccc1COc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H12BFO3/c15-13-7-2-1-4-10(13)9-18-12-6-3-5-11(8-12)14(16)17/h1-8,16-17H,9H2
• InChIKey: CPTYKSHXZNSHLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-(2′-Fluorobenzyloxy)phenylboronic acid; 3-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID; 3-(2′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 849062-13-1
• MDL Number: MFCD07369750
• PubChem SID: 24883695; 162236971
• PubChem CID: 16217877

CALCULATED PROPERTIES

• Acid pKa: 8.654081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3028972
• LogD (pH = 7.4): 3.279781
• Log P: 3.3032
• Molar Refractivity: 61.8957 cm^3
• Polarizability: 25.300323 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 94-106 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H12BFO3

DETAILS

Sigma Aldrich - 652113

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