3-(2,3,6-trifluorophenyl)prop-2-enoic acid

• ChemBase ID: 8207
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(=C\c1c(c(ccc1F)F)F)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c(F)ccc(c1F)F
• InChI: InChI=1S/C9H5F3O2/c10-6-2-3-7(11)9(12)5(6)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
• InChIKey: OLYDUMMUGMYVHJ-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,6-trifluorophenyl)prop-2-enoic acid; (2E)-3-(2,3,6-trifluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,3,6-trifluorophenyl)prop-2-enoic acid; (2E)-3-(2,3,6-trifluorophenyl)prop-2-enoic acid
• Synonyms: 2,3,6-Trifluorocinnamic acid 98%; 2,3,6-Trifluorocinnamic acid

Database IDs

• CAS Number: 230295-12-2
• MDL Number: MFCD00061213
• PubChem SID: 160971514
• PubChem CID: 5708776

CALCULATED PROPERTIES

• Acid pKa: 3.1986437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28562513
• LogD (pH = 7.4): -0.88148916
• Log P: 2.564192
• Molar Refractivity: 43.7091 cm^3
• Polarizability: 15.558117 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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