pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate

• ChemBase ID: 97364
• Molecular Formular: C18H11F8NO3
• Molecular Mass: 441.2720656
• Monoisotopic Mass: 441.06111898
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1N1CCOCC1)C(F)(F)F)F)F)F
• Canonical SMILES: O=C(c1cc(ccc1N1CCOCC1)C(F)(F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H11F8NO3/c19-11-12(20)14(22)16(15(23)13(11)21)30-17(28)9-7-8(18(24,25)26)1-2-10(9)27-3-5-29-6-4-27/h1-2,7H,3-6H2
• InChIKey: NRNRYELFJREPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate
• Synonyms: pentafluorophenyl 2-morpholino-5-(trifluoromethyl)benzoate; 4-(Morpholin-4-yl)-3-[(pentafluorophenoxy)carbonyl]benzotrifluoride; Pentafluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate; Perfluorophenyl 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoate 97+%

Database IDs

• CAS Number: 898289-52-6
• MDL Number: MFCD09025890
• PubChem SID: 162083974
• PubChem CID: 24229574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.115583
• LogD (pH = 7.4): 5.115583
• Log P: 5.115583
• Molar Refractivity: 88.4197 cm^3
• Polarizability: 31.426752 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%