(pentafluorophenyl)methyl propanoate

• ChemBase ID: 9594
• Molecular Formular: C10H7F5O2
• Molecular Mass: 254.153396
• Monoisotopic Mass: 254.03662056
• SMILES: c1(c(c(c(c(c1F)COC(=O)CC)F)F)F)F
• Canonical SMILES: CCC(=O)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H7F5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2-3H2,1H3
• InChIKey: OSTITJFUUAETGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)methyl propanoate
• IUPAC Traditional name: (pentafluorophenyl)methyl propanoate
• Synonyms: Pentafluorobenzyl propionate; Pentafluorobenzyl propionate 97%

Database IDs

• CAS Number: 21634-97-9
• MDL Number: MFCD00052416
• PubChem SID: 160972901
• PubChem CID: 2775938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.061067
• LogD (pH = 7.4): 3.061067
• Log P: 3.061067
• Molar Refractivity: 47.7343 cm^3
• Polarizability: 17.586823 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%