(3-bromo-2-fluorophenyl)boronic acid

• ChemBase ID: 32715
• Molecular Formular: C6H5BBrFO2
• Molecular Mass: 218.8161032
• Monoisotopic Mass: 217.95500002
• SMILES: c1(c(c(ccc1)Br)F)B(O)O
• Canonical SMILES: OB(c1cccc(c1F)Br)O
• InChI: InChI=1S/C6H5BBrFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
• InChIKey: QCLOSORNRRMFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-fluorophenylboronic acid
• Synonyms: 3-Bromo-2-fluorophenylboronic acid; (3-Bromo-2-fluorophenyl)boronic acid; 2-Fluoro-3-bromophenylboronic acid; 3-BROMO-2-FLUOROPHENYLBORONIC ACID; 3-溴-2-氟苯硼酸

Database IDs

• CAS Number: 352535-97-8
• MDL Number: MFCD05664228
• PubChem SID: 24879730; 160996022
• PubChem CID: 16217170

CALCULATED PROPERTIES

• Acid pKa: 8.122366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5700707
• LogD (pH = 7.4): 2.496082
• Log P: 2.5711
• Molar Refractivity: 38.4427 cm^3
• Polarizability: 16.255573 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H5BBrFO2

DETAILS

Sigma Aldrich - 558214

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