2-(morpholin-4-ylmethyl)benzonitrile

• ChemBase ID: 92583
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N#Cc1c(cccc1)CN1CCOCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C12H14N2O/c13-9-11-3-1-2-4-12(11)10-14-5-7-15-8-6-14/h1-4H,5-8,10H2
• InChIKey: WXZFICVYQDEYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)benzonitrile
• Synonyms: 2-(morpholin-4-ylmethyl)benzonitrile; 2-(Morpholin-4-ylmethyl)benzonitrile 97%

Database IDs

• CAS Number: 37812-33-2
• MDL Number: MFCD00033755
• PubChem SID: 162079281
• PubChem CID: 3302213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1437887
• LogD (pH = 7.4): 1.543781
• Log P: 1.5522383
• Molar Refractivity: 59.3968 cm^3
• Polarizability: 22.853472 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-50.5°C
• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%; 97%