pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate

• ChemBase ID: 100261
• Molecular Formular: C14H7F5O4S
• Molecular Mass: 366.259996
• Monoisotopic Mass: 365.9985208
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1c(C2OCCO2)ccs1
• Canonical SMILES: O=C(c1sccc1C1OCCO1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H7F5O4S/c15-6-7(16)9(18)11(10(19)8(6)17)23-13(20)12-5(1-4-24-12)14-21-2-3-22-14/h1,4,14H,2-3H2
• InChIKey: FHURIHOENRMCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate
• IUPAC Traditional name: pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate
• Synonyms: Pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate 97%; pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 910037-02-4
• MDL Number: MFCD09702392
• PubChem SID: 162086536
• PubChem CID: 24229594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2442265
• LogD (pH = 7.4): 4.2442265
• Log P: 4.2442265
• Molar Refractivity: 71.212 cm^3
• Polarizability: 26.579971 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.5-59.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%