(2-bromo-3-ethoxy-6-fluorophenyl)boronic acid

• ChemBase ID: 142303
• Molecular Formular: C8H9BBrFO3
• Molecular Mass: 262.8686632
• Monoisotopic Mass: 261.98121477
• SMILES: B(c1c(ccc(c1Br)OCC)F)(O)O
• Canonical SMILES: CCOc1ccc(c(c1Br)B(O)O)F
• InChI: InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(11)7(8(6)10)9(12)13/h3-4,12-13H,2H2,1H3
• InChIKey: XMTOUDRCWLYEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-3-ethoxy-6-fluorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-3-ethoxy-6-fluorophenylboronic acid
• Synonyms: 2-BROMO-3-ETHOXY-6-FLUOROPHENYLBORONIC ACID; 2-Bromo-3-ethoxy-6-fluorophenylboronic acid; 2-溴-3-乙氧基-6-氟苯基硼酸

Database IDs

• CAS Number: 849052-19-3
• MDL Number: MFCD06411368
• PubChem SID: 162236533; 24883395
• PubChem CID: 16217824

CALCULATED PROPERTIES

• Acid pKa: 7.8308616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6588883
• LogD (pH = 7.4): 2.5244246
• Log P: 2.6609
• Molar Refractivity: 49.6545 cm^3
• Polarizability: 20.608824 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °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): C8H9BBrFO3

DETAILS

Sigma Aldrich - 645710

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