(3,5-dibromo-2-fluorophenyl)boronic acid

• ChemBase ID: 140637
• Molecular Formular: C6H4BBr2FO2
• Molecular Mass: 297.7121632
• Monoisotopic Mass: 295.86551199
• SMILES: B(c1cc(cc(c1F)Br)Br)(O)O
• Canonical SMILES: Brc1cc(Br)c(c(c1)B(O)O)F
• InChI: InChI=1S/C6H4BBr2FO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
• InChIKey: IOOXXDZRFJBCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dibromo-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3,5-dibromo-2-fluorophenylboronic acid
• Synonyms: 3,5-Dibromo-2-fluorophenylboronic acid; (3,5-Dibromo-2-fluorophenyl)boronic acid; 3,5-二溴-2-氟苯硼酸

Database IDs

• CAS Number: 1072951-82-6
• MDL Number: MFCD08276977
• PubChem SID: 162234878
• PubChem CID: 46738676

CALCULATED PROPERTIES

• Acid pKa: 8.041291
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3616598
• LogD (pH = 7.4): 3.2739553
• Log P: 3.3629
• Molar Refractivity: 46.0655 cm^3
• Polarizability: 19.42437 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-275 °C

Safety Information

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

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C6H4BBr2FO2

DETAILS

Sigma Aldrich - 661937

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