N-(2,4-dimethylphenyl)acetamide

• ChemBase ID: 148596
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: Cc1ccc(c(c1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
• InChIKey: PJEIIBXJUDOMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)acetamide
• IUPAC Traditional name: 2,4-dimethylacetanilide
• Synonyms: 2′,4′-Acetoxylidide; 2′,4′-Dimethylacetanilide; 2′,4′-二甲基乙酰苯胺

Database IDs

• CAS Number: 2050-43-3
• EC Number: 218-088-6
• MDL Number: MFCD00026125
• PubChem SID: 24866462; 162242771
• PubChem CID: 16303

CALCULATED PROPERTIES

• Acid pKa: 14.93817
• 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: 18.737892 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.)

Safety Information

• RTECS: AN7420000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CONHC6H3(CH3)2

DETAILS

Sigma Aldrich - 422894

Packaging
25 g in poly bottle