4-benzyl-2-(chloromethyl)morpholine

• ChemBase ID: 53847
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1cccc(c1)CN1CCOC(C1)CCl
• Canonical SMILES: ClCC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H16ClNO/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: GVWRZZNYCOTWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-(chloromethyl)morpholine
• IUPAC Traditional name: 4-benzyl-2-(chloromethyl)morpholine
• Synonyms: 4-Benzyl-2-chloromethyl-morpholine; 4-Benzyl-2-(chloromethyl)morpholine

Database IDs

• CAS Number: 40987-25-5
• MDL Number: MFCD02681886
• PubChem SID: 162058610
• PubChem CID: 2801562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.130726
• LogD (pH = 7.4): 2.3290684
• Log P: 2.420399
• Molar Refractivity: 62.6887 cm^3
• Polarizability: 24.678236 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/1mm
• Hydrophobicity(logP): 2.621

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%