2-[2-bromo-5-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 93880
• Molecular Formular: C9H6BrF3O3
• Molecular Mass: 299.0413496
• Monoisotopic Mass: 297.94524071
• SMILES: Brc1ccc(cc1CC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(ccc1Br)OC(F)(F)F
• InChI: InChI=1S/C9H6BrF3O3/c10-7-2-1-6(16-9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: AGFBPCUCBYAIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-bromo-5-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-bromo-5-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-Bromo-5-(trifluoromethoxy)phenylacetic acid 99%

Database IDs

• CAS Number: 887266-81-1
• MDL Number: MFCD07368725
• PubChem SID: 162080535
• PubChem CID: 2783312

CALCULATED PROPERTIES

• Acid pKa: 2.996702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3452771
• LogD (pH = 7.4): 0.3358762
• Log P: 3.8108582
• Molar Refractivity: 48.0587 cm^3
• Polarizability: 19.82214 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant