2-(3-bromo-2-fluorophenyl)acetic acid

• ChemBase ID: 70155
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: C(=O)(Cc1c(c(ccc1)Br)F)O
• Canonical SMILES: OC(=O)Cc1cccc(c1F)Br
• InChI: InChI=1S/C8H6BrFO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: PAWQVTBBRAZDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-2-fluorophenyl)acetic acid
• IUPAC Traditional name: (3-bromo-2-fluorophenyl)acetic acid
• Synonyms: 3-Bromo-2-fluorophenylacetic acid

Database IDs

• CAS Number: 786652-63-9; 1375964-39-8
• MDL Number: MFCD09864663
• PubChem SID: 162035880
• PubChem CID: 26985260

CALCULATED PROPERTIES

• Acid pKa: 2.8379738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08526111
• LogD (pH = 7.4): -0.9684992
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.299917 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

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

Product Information

• Purity: 95+%; 97%