5-bromo-3-(dihydroxyboranyl)-2-fluorobenzoic acid

• ChemBase ID: 32716
• Molecular Formular: C7H5BBrFO4
• Molecular Mass: 262.8256032
• Monoisotopic Mass: 261.94482926
• SMILES: c1(c(c(cc(c1)Br)C(=O)O)F)B(O)O
• Canonical SMILES: Brc1cc(B(O)O)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H5BBrFO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,13-14H,(H,11,12)
• InChIKey: RFODFEHCGMALLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(dihydroxyboranyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-bromo-3-(dihydroxyboranyl)-2-fluorobenzoic acid
• Synonyms: 2-Fluoro-3-carboxy-5-bromophenylboronic acid; 3-Borono-5-bromo-2-fluorobenzoic acid; 5-Bromo-3-carboxy-2-fluorobenzeneboronic acid; 5-Bromo-3-carboxy-2-fluorophenylboronic acid

Database IDs

• CAS Number: 957120-63-7
• MDL Number: MFCD09800869
• PubChem SID: 160996023
• PubChem CID: 44558193

CALCULATED PROPERTIES

• Acid pKa: 3.061253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33015853
• LogD (pH = 7.4): -1.5817069
• Log P: 2.087
• Molar Refractivity: 45.6989 cm^3
• Polarizability: 18.80309 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240°C°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%