2-(3,3,3-trifluoropropyl)benzoic acid

• ChemBase ID: 237708
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(CCc1c(C(=O)O)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1CCC(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)6-5-7-3-1-2-4-8(7)9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: CNFJJBQNJPYXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3,3-trifluoropropyl)benzoic acid
• IUPAC Traditional name: 2-(3,3,3-trifluoropropyl)benzoic acid
• Synonyms: 2-(3,3,3-trifluoropropyl)benzoic acid

Database IDs

• PubChem SID: 164293618
• PubChem CID: 71755991

CALCULATED PROPERTIES

• Acid pKa: 3.8959503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.61395
• LogD (pH = 7.4): 0.007870185
• Log P: 3.223549
• Molar Refractivity: 48.3407 cm^3
• Polarizability: 17.54071 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%