(2-bromo-4,5-difluorophenyl)boronic acid

• ChemBase ID: 142247
• Molecular Formular: C6H4BBrF2O2
• Molecular Mass: 236.8065664
• Monoisotopic Mass: 235.94557821
• SMILES: B(c1cc(c(cc1Br)F)F)(O)O
• Canonical SMILES: OB(c1cc(F)c(cc1Br)F)O
• InChI: InChI=1S/C6H4BBrF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,11-12H
• InChIKey: LUHSZNLWFYNKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4,5-difluorophenyl)boronic acid
• IUPAC Traditional name: 2-bromo-4,5-difluorophenylboronic acid
• Synonyms: 2-BROMO-4,5-DIFLUOROPHENYLBORONIC ACID; 2-Bromo-4,5-difluorophenylboronic acid; 2-溴-4,5-二氟苯基硼酸

Database IDs

• CAS Number: 849062-34-6
• MDL Number: MFCD06411353
• PubChem SID: 24882677; 162236477
• PubChem CID: 16217685

CALCULATED PROPERTIES

• Acid pKa: 8.361814
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7100067
• LogD (pH = 7.4): 2.6658227
• Log P: 2.7106
• Molar Refractivity: 38.6591 cm^3
• Polarizability: 16.165928 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-236 °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): C6H4BBrF2O2

DETAILS

Sigma Aldrich - 645281

Packaging
1, 5 g in glass bottle