3-bromo-5-(dihydroxyboranyl)-4-fluorobenzoic acid

• ChemBase ID: 32711
• Molecular Formular: C7H5BBrFO4
• Molecular Mass: 262.8256032
• Monoisotopic Mass: 261.94482926
• SMILES: c1(c(c(cc(c1)C(=O)O)Br)F)B(O)O
• Canonical SMILES: OB(c1cc(cc(c1F)Br)C(=O)O)O
• InChI: InChI=1S/C7H5BBrFO4/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,13-14H,(H,11,12)
• InChIKey: CTJDZRABMGZXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(dihydroxyboranyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 3-bromo-5-(dihydroxyboranyl)-4-fluorobenzoic acid
• Synonyms: 2-Fluoro-3-bromo-5-carboxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026723
• PubChem SID: 160996018
• PubChem CID: 44558169

CALCULATED PROPERTIES

• Polarizability: 18.807623 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9872565
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5630546
• LogD (pH = 7.4): -1.2140403
• Log P: 2.087
• Molar Refractivity: 45.6989 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false