2-(5-bromo-2-fluorophenyl)acetic acid

• ChemBase ID: 13789
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(ccc(c(c1)CC(=O)O)F)Br
• Canonical SMILES: OC(=O)Cc1cc(Br)ccc1F
• InChI: InChI=1S/C8H6BrFO2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: WSWMCZBGQYAYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (5-bromo-2-fluorophenyl)acetic acid
• Synonyms: 2-(5-bromo-2-fluorophenyl)acetic acid; 5-Bromo-2-fluorophenylacetic acid 98%; 5-Bromo-2-fluorophenylacetic acid

Database IDs

• CAS Number: 883514-21-4
• MDL Number: MFCD06246020
• PubChem SID: 160977096
• PubChem CID: 3584690

CALCULATED PROPERTIES

• Acid pKa: 2.8470535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.077276155
• LogD (pH = 7.4): -0.96772116
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.29348 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-112°C
• Hydrophobicity(logP): 2.42

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 96%