N-(2,4,6-trimethylphenyl)formamide

• ChemBase ID: 140788
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: Cc1cc(c(c(c1)C)NC=O)C
• Canonical SMILES: O=CNc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H13NO/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-6H,1-3H3,(H,11,12)
• InChIKey: QNEZBLSIMQMUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,6-trimethylphenyl)formamide
• IUPAC Traditional name: N-(2,4,6-trimethylphenyl)formamide
• Synonyms: 2′,4′,6′-Trimethylformanilide; N-Mesitylformamide; N-(2,4,6-Trimethylphenyl)formamide; 2′,4′,6′-三甲基甲酰苯胺; N-三甲苯基甲酰胺; N-(2,4,6-三甲基苯基)甲酰胺

Database IDs

• CAS Number: 6784-26-5
• MDL Number: MFCD00031033
• PubChem SID: 24885684; 162235028
• PubChem CID: 4415064

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.176462
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7025216
• LogD (pH = 7.4): 2.7025216
• Log P: 2.7025216
• Molar Refractivity: 51.5541 cm^3
• Polarizability: 18.66023 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Physical Property

• Melting Point: 179-183 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13NO

DETAILS

Sigma Aldrich - 682187

Packaging
1 g in glass bottle