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

• ChemBase ID: 13790
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(ccc(c(c1)CC(=O)O)Br)F
• Canonical SMILES: OC(=O)Cc1cc(F)ccc1Br
• InChI: InChI=1S/C8H6BrFO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: BPNWLZNAKZSBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 739336-26-6
• MDL Number: MFCD03094440
• PubChem SID: 160977097
• PubChem CID: 2773927

CALCULATED PROPERTIES

• Acid pKa: 2.8133628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.106805146
• LogD (pH = 7.4): -0.9705347
• Log P: 2.5224488
• Molar Refractivity: 45.2048 cm^3
• Polarizability: 17.294245 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C
• Hydrophobicity(logP): 2.42

Safety Information

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

Product Information

• Purity: 95%; 98%