2-(4-bromo-2-fluorophenyl)acetic acid

• ChemBase ID: 68103
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: C(=O)(Cc1c(cc(cc1)Br)F)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1F)Br
• InChI: InChI=1S/C8H6BrFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: PNBIYFPZODYMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (4-bromo-2-fluorophenyl)acetic acid
• Synonyms: 4-Bromo-2-fluorophenylacetic acid

Database IDs

• CAS Number: 114897-92-6
• MDL Number: MFCD09032952
• PubChem SID: 162033835
• PubChem CID: 14053792

CALCULATED PROPERTIES

• Acid pKa: 2.8708396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.056267977
• LogD (pH = 7.4): -0.96561116
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.293638 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%