4-(morpholin-4-ylmethyl)benzonitrile hydrochloride

• ChemBase ID: 55238
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N#Cc1ccc(CN2CCOCC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCOCC1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c13-9-11-1-3-12(4-2-11)10-14-5-7-15-8-6-14;/h1-4H,5-8,10H2;1H
• InChIKey: QKTYMWFNRTYMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-ylmethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(morpholin-4-ylmethyl)benzonitrile hydrochloride
• Synonyms: 4-(Morpholin-4-ylmethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 37812-51-4
• MDL Number: MFCD13857369
• PubChem SID: 162060001
• PubChem CID: 54758802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46519086
• LogD (pH = 7.4): 1.4946718
• Log P: 1.5522383
• Molar Refractivity: 59.3968 cm^3
• Polarizability: 22.85309 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false