N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 145902
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: Cc1cccc(c1NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
• InChIKey: NRPTXWYBRKRZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2,6-dimethylacetanilide
• Synonyms: 2′,6′-Acetoxylidide; 2′,6′-Dimethylacetanilide; 2',6'-Dimethylacetanilide; 2',6'-Acetoxylidide; 2',6'-Dimethylacetanilide; N-Acetyl-2,6-dimethylaniline; N-Acetyl-2,6-xylidine; NSC 54130; N-(2,6-Dimethylphenyl)acetamide; 2′,6′-二甲基乙酰苯胺; 2',6'-二甲基乙酰苯胺

Database IDs

• CAS Number: 2198-53-0
• EC Number: 218-596-8
• MDL Number: MFCD00008675
• PubChem SID: 162240102; 24847721
• PubChem CID: 16616

CALCULATED PROPERTIES

• Acid pKa: 14.71827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.237799
• LogD (pH = 7.4): 2.237799
• Log P: 2.237799
• Molar Refractivity: 51.0034 cm^3
• Polarizability: 18.738853 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°C; 182-184 °C(lit.)

Safety Information

• RTECS: AN7470000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3CONHC6H3(CH3)2

DETAILS

Sigma Aldrich - 126357

Packaging
25 g in poly bottle

Toronto Research Chemicals - D446680

Lidocaine (L397800) impurity.

REFERENCES

• Lepage, F., et al.: Eur. J. Med. Chem., 27, 581 (1992)
• Thummel, K., et al.: Drug Metab. Dispos., 21, 350 (1992)