3-(morpholin-4-yl)benzonitrile

• ChemBase ID: 88997
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N#Cc1cc(ccc1)N1CCOCC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C11H12N2O/c12-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7H2
• InChIKey: OQRDPCPTEDSJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 3-(morpholin-4-yl)benzonitrile
• Synonyms: 4-(3-Cyanophenyl)morpholine; 3-(Morpholin-4-yl)benzonitrile 97%; 3-morpholin-4-ylbenzonitrile

Database IDs

• CAS Number: 204078-31-9
• MDL Number: MFCD07368523
• PubChem SID: 162075883
• PubChem CID: 7060556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7188851
• LogD (pH = 7.4): 1.7188854
• Log P: 1.7188854
• Molar Refractivity: 55.2827 cm^3
• Polarizability: 20.62497 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%