2-chloro-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 40359
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(=O)(NCC1OCCC1)CCl
• Canonical SMILES: ClCC(=O)NCC1CCCO1
• InChI: InChI=1S/C7H12ClNO2/c8-4-7(10)9-5-6-2-1-3-11-6/h6H,1-5H2,(H,9,10)
• InChIKey: OINOJHHVQJESIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-Chloro-N-(tetrahydro-2-furanylmethyl)acetamide; 2-Chloro-N-(tetrahydro-2-furanylmethyl)acetamide; N-(Chloroacetyl)-2-(aminomethyl)tetrahydrofuran

Database IDs

• CAS Number: 39089-62-8
• MDL Number: MFCD01182294
• PubChem SID: 162045122
• PubChem CID: 532064

CALCULATED PROPERTIES

• Acid pKa: 12.993929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14932056
• LogD (pH = 7.4): 0.14931959
• Log P: 0.14932057
• Molar Refractivity: 42.3705 cm^3
• Polarizability: 16.713133 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 45 °C; 42-45°C

Safety Information

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

Product Information

• Purity: >95%