3-(morpholin-4-ylmethyl)benzonitrile

• ChemBase ID: 87992
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: O1CCN(CC1)Cc1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C12H14N2O/c13-9-11-2-1-3-12(8-11)10-14-4-6-15-7-5-14/h1-3,8H,4-7,10H2
• InChIKey: GSVNKQLSALKJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)benzonitrile
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)benzonitrile
• Synonyms: 3-(morpholin-4-ylmethyl)benzonitrile; 3-(Morpholin-4-ylmethyl)benzonitrile 97%

Database IDs

• CAS Number: 857283-91-1
• MDL Number: MFCD08060511
• PubChem SID: 162075032
• PubChem CID: 7164605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6265919
• LogD (pH = 7.4): 1.513336
• Log P: 1.5522383
• Molar Refractivity: 59.3968 cm^3
• Polarizability: 22.853144 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%