2-(pentafluoroethoxy)benzoic acid

• ChemBase ID: 57332
• Molecular Formular: C9H5F5O3
• Molecular Mass: 256.126216
• Monoisotopic Mass: 256.01588512
• SMILES: c1c(c(ccc1)C(=O)O)OC(F)(F)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1OC(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5F5O3/c10-8(11,12)9(13,14)17-6-4-2-1-3-5(6)7(15)16/h1-4H,(H,15,16)
• InChIKey: GPGWFBMTAGNAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluoroethoxy)benzoic acid
• IUPAC Traditional name: 2-(pentafluoroethoxy)benzoic acid
• Synonyms: 2-(Pentafluoroethoxy)benzoic acid

Database IDs

• CAS Number: 10008-97-6
• MDL Number: MFCD12198102
• PubChem SID: 162062095
• PubChem CID: 21965036

CALCULATED PROPERTIES

• Acid pKa: 3.5708432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3529196
• LogD (pH = 7.4): -0.07660093
• Log P: 3.2763925
• Molar Refractivity: 45.7926 cm^3
• Polarizability: 16.584534 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false