3-[2-(trifluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 94962
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: O=C(/C=C/c1c(cccc1)OC(F)(F)F)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)16-8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)
• InChIKey: RTCUAUKXVCMIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(trifluoromethoxy)phenyl]prop-2-enoic acid; (2E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 2-(Trifluoromethoxy)cinnamic acid; 3-[2-(trifluoromethoxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD06205273
• PubChem SID: 162081614
• PubChem CID: 16228029

CALCULATED PROPERTIES

• Acid pKa: 3.7144802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7823808
• LogD (pH = 7.4): 0.2676163
• Log P: 3.5671978
• Molar Refractivity: 46.1302 cm^3
• Polarizability: 18.218222 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.267

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%