3-chloro-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 257884
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(=O)(N1CCOCC1)CCCl
• Canonical SMILES: ClCCC(=O)N1CCOCC1
• InChI: InChI=1S/C7H12ClNO2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6H2
• InChIKey: RHPBOUGBOGWTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(3-chloropropanoyl)morpholine

Database IDs

• MDL Number: MFCD01213672
• PubChem SID: 164313794
• PubChem CID: 532054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.027080175
• LogD (pH = 7.4): -0.027080104
• Log P: -0.027080102
• Molar Refractivity: 42.7864 cm^3
• Polarizability: 16.710648 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): -0.221

Product Information

• Purity: 95%