2-chloro-N-(2,6-diethylphenyl)acetamide

• ChemBase ID: 26916
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(NC(=O)CCl)c(cccc1CC)CC
• Canonical SMILES: ClCC(=O)Nc1c(CC)cccc1CC
• InChI: InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: LBJVHMAYBNQJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-diethylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,6-diethylphenyl)acetamide
• Synonyms: N-Chloroacetyl-2,6-diethylaniline; 2-Chloro-2',6'-diethylacetanilide; 2-Chloro-N-(2,6-diethylphenyl)acetamide; 2-Chloro-N-(2,6-diethylphenyl)acetamide; N-(Chloroacetyl)-2,6-diethylaniline; 2-氯-2',6'-二乙基乙酰苯胺

Database IDs

• CAS Number: 6967-29-9
• MDL Number: MFCD00124800
• Beilstein Number: 2111384
• PubChem SID: 160990223
• PubChem CID: 96338

CALCULATED PROPERTIES

• Acid pKa: 13.632268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6642802
• LogD (pH = 7.4): 3.66428
• Log P: 3.6642802
• Molar Refractivity: 64.9586 cm^3
• Polarizability: 24.23747 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 128-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%