4-(2,5-diethoxy-4-nitrophenyl)morpholine

• ChemBase ID: 80090
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: [N+](=O)(c1cc(c(cc1OCC)N1CCOCC1)OCC)[O-]
• Canonical SMILES: CCOc1cc([N+](=O)[O-])c(cc1N1CCOCC1)OCC
• InChI: InChI=1S/C14H20N2O5/c1-3-20-13-10-12(16(17)18)14(21-4-2)9-11(13)15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3
• InChIKey: KNHGNICBXADRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-diethoxy-4-nitrophenyl)morpholine
• IUPAC Traditional name: 4-(2,5-diethoxy-4-nitrophenyl)morpholine
• Synonyms: 4-(2,5-Diethoxy-4-nitrophenyl)morpholine; 4-(2,5-diethoxy-4-nitrophenyl)morpholine; 4-(2,5-二乙氧基-4-硝基苯基)吗啉

Database IDs

• CAS Number: 86-16-8
• EC Number: 201-653-6
• MDL Number: MFCD00023311
• PubChem SID: 24866235; 162067210
• PubChem CID: 66571

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2010467
• LogD (pH = 7.4): 2.2010467
• Log P: 2.2010467
• Molar Refractivity: 79.3094 cm^3
• Polarizability: 29.454182 Å^3
• Polar Surface Area: 76.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H20N2O5

DETAILS

Sigma Aldrich - 418692

Packaging
10 g in glass bottle