2-(3-bromo-4-fluorophenyl)acetic acid

• ChemBase ID: 12191
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1c(c(cc(c1)CC(=O)O)Br)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)Br)F
• InChI: InChI=1S/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
• InChIKey: XXFGIJYSXNXNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-fluorophenyl)acetic acid
• IUPAC Traditional name: (3-bromo-4-fluorophenyl)acetic acid
• Synonyms: 3-Bromo-4-fluorophenylacetic acid; 3-Bromo-4-fluorophenylacetic acid 98%; 2-(3-bromo-4-fluorophenyl)acetic acid

Database IDs

• CAS Number: 194019-11-9
• MDL Number: MFCD04038373
• PubChem SID: 160975498
• PubChem CID: 3416339

CALCULATED PROPERTIES

• Acid pKa: 2.8389733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08438321
• LogD (pH = 7.4): -0.9684143
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.300026 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.42

Safety Information

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

Product Information

• Purity: 95%; 98%