(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 44194
• Molecular Formular: C10H7F3O3
• Molecular Mass: 232.1559896
• Monoisotopic Mass: 232.03472874
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H7F3O3/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+
• InChIKey: RNYVTJANWYBGPW-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid; 3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid; 3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(Trifluoromethoxy)phenyl]acrylic acid; 3-[4-(Trifluoromethoxy)phenyl]acrylic acid; 3-[4-(Trifluoromethoxy)phenyl]prop-2-enoic acid; 4-(Trifluoromethoxy)cinnamic acid 96%; 3-(4-(Trifluoromethoxy)phenyl)acrylic acid

Database IDs

• CAS Number: 783-13-1
• MDL Number: MFCD00066338
• PubChem SID: 162048957
• PubChem CID: 735857

CALCULATED PROPERTIES

• Acid pKa: 3.6919818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7606448
• LogD (pH = 7.4): 0.25851184
• Log P: 3.5671978
• Molar Refractivity: 46.1302 cm^3
• Polarizability: 18.216164 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 186 °C; 185-186°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%