(3,6-dibromo-2-fluorophenyl)boronic acid

• ChemBase ID: 142423
• Molecular Formular: C6H4BBr2FO2
• Molecular Mass: 297.7121632
• Monoisotopic Mass: 295.86551199
• SMILES: B(c1c(ccc(c1F)Br)Br)(O)O
• Canonical SMILES: Brc1ccc(c(c1F)B(O)O)Br
• InChI: InChI=1S/C6H4BBr2FO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,11-12H
• InChIKey: KALJKPUYTUFGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,6-dibromo-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3,6-dibromo-2-fluorophenylboronic acid
• Synonyms: 3,6-Dibromo-2-fluorophenylboronic acid; 3,6-二溴-2-氟苯硼酸

Database IDs

• CAS Number: 870778-92-0
• MDL Number: MFCD08276769
• PubChem SID: 162236653; 24883801
• PubChem CID: 16217898

CALCULATED PROPERTIES

• Acid pKa: 7.859318
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3610156
• LogD (pH = 7.4): 3.2339303
• Log P: 3.3629
• Molar Refractivity: 46.0655 cm^3
• Polarizability: 19.42442 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C6H4BBr2FO2

DETAILS

Sigma Aldrich - 651087

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle