(3-amino-4-fluorophenyl)boronic acid

• ChemBase ID: 96252
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(c1cc(c(cc1)F)N)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)N)F)O
• InChI: InChI=1S/C6H7BFNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H,9H2
• InChIKey: SYBMNJPUZMUPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-amino-4-fluorophenylboronic acid
• Synonyms: 3-Amino-4-fluorophenylboronic acid; 5-Borono-2-fluoroaniline; 3-Amino-4-fluorobenzeneboronic acid

Database IDs

• CAS Number: 873566-75-7
• MDL Number: MFCD03092925
• PubChem SID: 162082901
• PubChem CID: 21954814

CALCULATED PROPERTIES

• Acid pKa: 8.814869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.99586606
• LogD (pH = 7.4): 0.9797933
• Log P: 0.9961
• Molar Refractivity: 35.5203 cm^3
• Polarizability: 14.395622 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%