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

• ChemBase ID: 12363
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1c(cc(c(c1)CC(=O)O)Br)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1Br)F
• InChI: InChI=1S/C8H6BrFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
• InChIKey: MJSGXOXCPKTZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61150-59-2
• MDL Number: MFCD04107675
• PubChem SID: 160975670
• PubChem CID: 3477809

CALCULATED PROPERTIES

• Acid pKa: 2.8132463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10690689
• LogD (pH = 7.4): -0.9705441
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.29444 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111°C; 116-118°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%; 98%