2-(pentafluorophenyl)oxirane

• ChemBase ID: 98210
• Molecular Formular: C8H3F5O
• Molecular Mass: 210.100836
• Monoisotopic Mass: 210.01040582
• SMILES: Fc1c(c(c(c(c1C1CO1)F)F)F)F
• Canonical SMILES: Fc1c(F)c(C2OC2)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O/c9-4-3(2-1-14-2)5(10)7(12)8(13)6(4)11/h2H,1H2
• InChIKey: ZUZPTXICNGFRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluorophenyl)oxirane
• IUPAC Traditional name: 2-(pentafluorophenyl)oxirane
• Synonyms: (Epoxyethyl)pentafluorobenzene; (Pentafluorophenyl)ethylene oxide

Database IDs

• CAS Number: 13561-85-8
• MDL Number: MFCD01075280
• PubChem SID: 162084663
• PubChem CID: 2775981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4507744
• LogD (pH = 7.4): 2.4507744
• Log P: 2.4507744
• Molar Refractivity: 36.4083 cm^3
• Polarizability: 13.204101 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72°C/15mm

Safety Information

• Storage Warning: Irritant