pentafluorophenyl prop-2-enoate

• ChemBase ID: 97478
• Molecular Formular: C9H3F5O2
• Molecular Mass: 238.110936
• Monoisotopic Mass: 238.00532044
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)C=C
• Canonical SMILES: C=CC(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H3F5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2
• InChIKey: RFOWDPMCXHVGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl prop-2-enoate
• IUPAC Traditional name: pentafluorophenyl prop-2-enoate
• Synonyms: 2,3,4,5,6-pentafluorophenyl prop-2-enoate; Pentafluorophenyl acrylate; Pentafluorophenyl prop-2-enoate; Perfluorophenyl acrylate

Database IDs

• CAS Number: 71195-85-2
• MDL Number: MFCD00042330
• PubChem SID: 162084085
• PubChem CID: 2775973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2836428
• LogD (pH = 7.4): 3.2836428
• Log P: 3.2836428
• Molar Refractivity: 42.9201 cm^3
• Polarizability: 15.571562 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-149°C
• Flash Point: 89°C
• Hydrophobicity(logP): 2.403

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%