(pentafluorophenyl)methyl prop-2-enoate

• ChemBase ID: 98424
• Molecular Formular: C10H5F5O2
• Molecular Mass: 252.137516
• Monoisotopic Mass: 252.0209705
• SMILES: Fc1c(c(c(c(c1F)F)F)F)COC(=O)C=C
• Canonical SMILES: C=CC(=O)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H5F5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2
• InChIKey: FSMJGUSJTKJBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)methyl prop-2-enoate
• IUPAC Traditional name: (pentafluorophenyl)methyl prop-2-enoate
• Synonyms: Pentafluorobenzyl prop-2-enoate; Pentafluorobenzyl acrylate 97%

Database IDs

• CAS Number: 153614-61-0
• MDL Number: MFCD00042328
• PubChem SID: 162084856
• PubChem CID: 2775925

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3501575
• LogD (pH = 7.4): 3.3501575
• Log P: 3.3501575
• Molar Refractivity: 47.7551 cm^3
• Polarizability: 17.327854 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant