pentafluorophenyl 4-(morpholin-4-yl)benzoate

• ChemBase ID: 94098
• Molecular Formular: C17H12F5NO3
• Molecular Mass: 373.274096
• Monoisotopic Mass: 373.07373435
• SMILES: N1(c2ccc(cc2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H12F5NO3/c18-11-12(19)14(21)16(15(22)13(11)20)26-17(24)9-1-3-10(4-2-9)23-5-7-25-8-6-23/h1-4H,5-8H2
• InChIKey: UJYQDNSLPIRXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-(morpholin-4-yl)benzoate
• IUPAC Traditional name: pentafluorophenyl 4-(morpholin-4-yl)benzoate
• Synonyms: pentafluorophenyl 4-morpholinobenzoate; Pentafluorophenyl 4-morpholin-4-ylbenzoate 97%

Database IDs

• CAS Number: 921938-51-4
• MDL Number: MFCD09817462
• PubChem SID: 162080753
• PubChem CID: 24229462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.237734
• LogD (pH = 7.4): 4.2377343
• Log P: 4.2377343
• Molar Refractivity: 82.446 cm^3
• Polarizability: 29.827547 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%