ethyl 4-(morpholin-4-yl)benzoate

• ChemBase ID: 40366
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(c2ccc(C(=O)OCC)cc2)CCOCC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C13H17NO3/c1-2-17-13(15)11-3-5-12(6-4-11)14-7-9-16-10-8-14/h3-6H,2,7-10H2,1H3
• InChIKey: FIZDMLRNYDAKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(morpholin-4-yl)benzoate
• IUPAC Traditional name: ethyl 4-(morpholin-4-yl)benzoate
• Synonyms: Ethyl 4-morpholinobenzenecarboxylate; ethyl 4-morpholin-4-ylbenzoate; Ethyl 4-morpholinobenzenecarboxylate; Ethyl 4-(morpholin-4-yl)benzoate

Database IDs

• CAS Number: 19614-15-4
• MDL Number: MFCD06204958
• PubChem SID: 162045129
• PubChem CID: 2763462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2230737
• LogD (pH = 7.4): 2.2230742
• Log P: 2.2230742
• Molar Refractivity: 66.335 cm^3
• Polarizability: 25.063818 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C
• Partition Coefficient: 1.669

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%