4-(3-methyl-4-nitrophenyl)morpholine

• ChemBase ID: 22015
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(ccc(c1)N1CCOCC1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)N1CCOCC1
• InChI: InChI=1S/C11H14N2O3/c1-9-8-10(2-3-11(9)13(14)15)12-4-6-16-7-5-12/h2-3,8H,4-7H2,1H3
• InChIKey: IIRHTTDXNXCWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-4-nitrophenyl)morpholine
• IUPAC Traditional name: 4-(3-methyl-4-nitrophenyl)morpholine
• Synonyms: 2-Methyl-4-(morpholin-4-yl)nitrobenzene; 5-(Morpholin-4-yl)-2-nitrotoluene; 4-(3-Methyl-4-nitrophenyl)morpholine

Database IDs

• CAS Number: 220679-09-4
• MDL Number: MFCD08692422
• PubChem SID: 160985322
• PubChem CID: 11264528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3161948
• LogD (pH = 7.4): 2.3161948
• Log P: 2.3161948
• Molar Refractivity: 60.9228 cm^3
• Polarizability: 22.455448 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C

Safety Information

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

Product Information

• Purity: 95+%