2-chloro-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one

• ChemBase ID: 31025
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: N1(C(=O)CCl)CC(OC(C1)C)C
• Canonical SMILES: ClCC(=O)N1CC(C)OC(C1)C
• InChI: InChI=1S/C8H14ClNO2/c1-6-4-10(8(11)3-9)5-7(2)12-6/h6-7H,3-5H2,1-2H3
• InChIKey: SMTSEWHPTUIWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,6-dimethylmorpholin-4-yl)ethanone
• Synonyms: 4-(chloroacetyl)-2,6-dimethylmorpholine; 2-Chloro-1-(2,6-dimethyl-morpholin-4-yl)-ethanone; 2-chloro-1-(2,6-dimethylmorpholin-4-yl)ethan-1-one

Database IDs

• CAS Number: 379254-90-7
• MDL Number: MFCD03147309
• PubChem SID: 160994332
• PubChem CID: 4143920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5690572
• LogD (pH = 7.4): 0.5690572
• Log P: 0.5690572
• Molar Refractivity: 46.9246 cm^3
• Polarizability: 18.534655 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Partition Coefficient: 0.658
• Hydrophobicity(logP): 0.838

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%