2-chloro-N-(oxolan-3-ylmethyl)acetamide

• ChemBase ID: 260556
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(=O)(NCC1COCC1)CCl
• Canonical SMILES: ClCC(=O)NCC1COCC1
• InChI: InChI=1S/C7H12ClNO2/c8-3-7(10)9-4-6-1-2-11-5-6/h6H,1-5H2,(H,9,10)
• InChIKey: DPCOYAVKKAKLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(oxolan-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(oxolan-3-ylmethyl)acetamide
• Synonyms: 2-chloro-N-(oxolan-3-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD12798890
• PubChem SID: 164316466
• PubChem CID: 50988909

CALCULATED PROPERTIES

• Acid pKa: 13.079545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25049356
• LogD (pH = 7.4): -0.25049436
• Log P: -0.25049356
• Molar Refractivity: 42.7095 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

• Hydrophobicity(logP): -0.643

Product Information

• Purity: 95%