3-[2-(trifluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 94960
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: O=C(CCc1c(cccc1)OC(F)(F)F)O
• Canonical SMILES: OC(=O)CCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c11-10(12,13)16-8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: HPWALWHGHCTMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(trifluoromethoxy)phenyl]propanoic acid
• Synonyms: 2-(Trifluoromethoxy)hydrocinnamic acid; 2-(2-Carboxyethyl)-alpha,alpha,alpha-trifluoroanisole; 3-[2-(Trifluoromethoxy)phenyl]propanoic acid

Database IDs

• CAS Number: 914636-53-6
• MDL Number: MFCD08458088
• PubChem SID: 162081612
• PubChem CID: 24707195

CALCULATED PROPERTIES

• Acid pKa: 3.860562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8429457
• LogD (pH = 7.4): 0.2531548
• Log P: 3.4866743
• Molar Refractivity: 45.0369 cm^3
• Polarizability: 18.411058 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.931

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%