(2E)-3-(2,3,5-trifluorophenyl)prop-2-enoic acid

• ChemBase ID: 8206
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(=C\c1c(c(cc(c1)F)F)F)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(F)cc(c1F)F
• InChI: InChI=1S/C9H5F3O2/c10-6-3-5(1-2-8(13)14)9(12)7(11)4-6/h1-4H,(H,13,14)/b2-1+
• InChIKey: FHDPERUKPYYNEO-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3,5-trifluorophenyl)prop-2-enoic acid; 3-(2,3,5-trifluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,3,5-trifluorophenyl)prop-2-enoic acid; 3-(2,3,5-trifluorophenyl)prop-2-enoic acid
• Synonyms: 2,3,5-Trifluorocinnamic acid; 2,3,5-Trifluorocinnamic acid 98%

Database IDs

• CAS Number: 237761-79-4
• MDL Number: MFCD00083544
• PubChem SID: 160971513
• PubChem CID: 5708775

CALCULATED PROPERTIES

• Acid pKa: 3.1800492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26818058
• LogD (pH = 7.4): -0.88469446
• Log P: 2.564192
• Molar Refractivity: 43.7091 cm^3
• Polarizability: 15.556515 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