4-chloro-N,N-dimethylbutanamide

• ChemBase ID: 57525
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(N(C)C)CCCCl
• Canonical SMILES: ClCCCC(=O)N(C)C
• InChI: InChI=1S/C6H12ClNO/c1-8(2)6(9)4-3-5-7/h3-5H2,1-2H3
• InChIKey: FYVXMHXMWHEEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethylbutanamide
• IUPAC Traditional name: 4-chloro-N,N-dimethylbutanamide
• Synonyms: 4-Chloro-N,N-dimethylbutanamide

Database IDs

• CAS Number: 22813-58-7
• MDL Number: MFCD04973966
• PubChem SID: 162062288
• PubChem CID: 89852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.48008117
• LogD (pH = 7.4): 0.48008156
• Log P: 0.48008156
• Molar Refractivity: 38.4669 cm^3
• Polarizability: 14.848101 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%