4-chloro-N,N-diethylbutanamide

• ChemBase ID: 231786
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(N(CC)CC)CCCCl
• Canonical SMILES: ClCCCC(=O)N(CC)CC
• InChI: InChI=1S/C8H16ClNO/c1-3-10(4-2)8(11)6-5-7-9/h3-7H2,1-2H3
• InChIKey: HHBZYNJHOOGYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethylbutanamide
• IUPAC Traditional name: 4-chloro-N,N-diethylbutanamide
• Synonyms: 4-Chloro-N,N-diethyl-butyramide; 4-Chloro-N,N-diethylbutyramide

Database IDs

• CAS Number: 56794-28-6
• MDL Number: MFCD03988556
• PubChem SID: 164287696
• PubChem CID: 2434869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1936973
• LogD (pH = 7.4): 1.1936975
• Log P: 1.1936975
• Molar Refractivity: 47.9641 cm^3
• Polarizability: 18.50927 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%