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

• ChemBase ID: 142299
• Molecular Formular: C13H11BBrFO3
• Molecular Mass: 324.9380432
• Monoisotopic Mass: 323.99686483
• SMILES: B(c1cccc(c1OCc1ccc(cc1)F)Br)(O)O
• Canonical SMILES: Fc1ccc(cc1)COc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C13H11BBrFO3/c15-12-3-1-2-11(14(17)18)13(12)19-8-9-4-6-10(16)7-5-9/h1-7,17-18H,8H2
• InChIKey: FAGFWOJETYFVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(4-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(4-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-BROMO-2-(4'-FLUOROBENZYLOXY)PHENYLBORONIC ACID; 3-Bromo-2-(4′-fluorobenzyloxy)phenylboronic acid; 3-溴-2-(4′-氟苄氧基)-苯基硼酸

Database IDs

• CAS Number: 849052-22-8
• MDL Number: MFCD06411372
• PubChem SID: 24883399; 162236529
• PubChem CID: 16217828

CALCULATED PROPERTIES

• Acid pKa: 8.338895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0943747
• LogD (pH = 7.4): 4.0479207
• Log P: 4.095
• Molar Refractivity: 69.5185 cm^3
• Polarizability: 28.171629 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °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): C13H11BBrFO3

DETAILS

Sigma Aldrich - 645761

Packaging
1, 5 g in glass bottle