2-(morpholin-4-yl)-5-nitrobenzonitrile

• ChemBase ID: 33988
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1c(ccc(c1C#N)N1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O3/c12-8-9-7-10(14(15)16)1-2-11(9)13-3-5-17-6-4-13/h1-2,7H,3-6H2
• InChIKey: RWMGFZRJYLSGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-nitrobenzonitrile
• Synonyms: 2-Morpholino-5-nitrobenzenecarbonitrile; 2-Morpholino-5-nitrobenzonitrile; 3-Cyano-4-(morpholin-4-yl)nitrobenzene; 4-(2-Cyano-4-nitrophenyl)morpholine; 2-(Morpholin-4-yl)-5-nitrobenzonitrile

Database IDs

• CAS Number: 78252-11-6
• MDL Number: MFCD07670797
• PubChem SID: 160997295
• PubChem CID: 7410481

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6588696
• LogD (pH = 7.4): 1.6588696
• Log P: 1.6588696
• Molar Refractivity: 61.6032 cm^3
• Polarizability: 22.554962 Å^3
• Polar Surface Area: 79.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: >95%; 95+%