2-chloro-1-(2-methylmorpholin-4-yl)ethan-1-one

• ChemBase ID: 252591
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: N1(C(=O)CCl)CC(OCC1)C
• Canonical SMILES: ClCC(=O)N1CCOC(C1)C
• InChI: InChI=1S/C7H12ClNO2/c1-6-5-9(2-3-11-6)7(10)4-8/h6H,2-5H2,1H3
• InChIKey: UPHYMIAUTVSZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2-methylmorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-methylmorpholin-4-yl)ethanone
• Synonyms: 4-(chloroacetyl)-2-methylmorpholine

Database IDs

• MDL Number: MFCD09388782
• PubChem SID: 164308501
• PubChem CID: 16227314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15248218
• LogD (pH = 7.4): 0.15248218
• Log P: 0.15248218
• Molar Refractivity: 42.5058 cm^3
• Polarizability: 16.713137 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.319

Product Information

• Purity: 95%