pentafluorophenyl 4-(oxan-4-yloxy)benzoate

• ChemBase ID: 100256
• Molecular Formular: C18H13F5O4
• Molecular Mass: 388.285436
• Monoisotopic Mass: 388.0734
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1ccc(cc1)OC1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H13F5O4/c19-12-13(20)15(22)17(16(23)14(12)21)27-18(24)9-1-3-10(4-2-9)26-11-5-7-25-8-6-11/h1-4,11H,5-8H2
• InChIKey: BDWCEFHYQPZQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-(oxan-4-yloxy)benzoate
• IUPAC Traditional name: pentafluorophenyl 4-(oxan-4-yloxy)benzoate
• Synonyms: pentafluorophenyl 4-(tetrahydropyran-4-yloxy)benzoate; Pentafluorophenyl 4-(tetrahydropyran-4-yloxy)benzoate 97%

Database IDs

• CAS Number: 930110-97-7
• MDL Number: MFCD09702368
• PubChem SID: 162086287
• PubChem CID: 24229528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1517057
• LogD (pH = 7.4): 4.1517057
• Log P: 4.1517057
• Molar Refractivity: 83.8816 cm^3
• Polarizability: 31.214252 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%