3-[4-ethoxy-3-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 294967
• Molecular Formular: C12H13F3O3
• Molecular Mass: 262.2250296
• Monoisotopic Mass: 262.08167894
• SMILES: CCOc1ccc(cc1C(F)(F)F)CCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C12H13F3O3/c1-2-18-10-5-3-8(4-6-11(16)17)7-9(10)12(13,14)15/h3,5,7H,2,4,6H2,1H3,(H,16,17)
• InChIKey: WDXHCCSBBUVONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-ethoxy-3-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-ethoxy-3-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-[4-Ethoxy-3-(trifluoromethyl)phenyl]propionic acid

Database IDs

• MDL Number: MFCD13196589
• PubChem SID: 180680498
• PubChem CID: 57361410

CALCULATED PROPERTIES

• Acid pKa: 3.8966048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.52358
• LogD (pH = 7.4): -0.082794115
• Log P: 3.1325479
• Molar Refractivity: 59.1521 cm^3
• Polarizability: 21.976736 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%