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

• ChemBase ID: 142296
• Molecular Formular: C13H11BBrFO3
• Molecular Mass: 324.9380432
• Monoisotopic Mass: 323.99686483
• SMILES: B(c1cccc(c1OCc1ccccc1F)Br)(O)O
• Canonical SMILES: OB(c1cccc(c1OCc1ccccc1F)Br)O
• InChI: InChI=1S/C13H11BBrFO3/c15-11-6-3-5-10(14(17)18)13(11)19-8-9-4-1-2-7-12(9)16/h1-7,17-18H,8H2
• InChIKey: XTBIXNSHJQLMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 870778-86-2
• MDL Number: MFCD06798106
• PubChem SID: 162236526; 24883403
• PubChem CID: 16217831

CALCULATED PROPERTIES

• Acid pKa: 8.338809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.094374
• LogD (pH = 7.4): 4.047912
• Log P: 4.095
• Molar Refractivity: 69.5185 cm^3
• Polarizability: 28.17144 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °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 - 645834

Packaging
1, 5 g in glass bottle