2,6-dimethylbenzamide

• ChemBase ID: 79133
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O=C(c1c(cccc1C)C)N
• Canonical SMILES: NC(=O)c1c(C)cccc1C
• InChI: InChI=1S/C9H11NO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H2,10,11)
• InChIKey: NXDXMSTXCYCUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzamide
• IUPAC Traditional name: 2,6-dimethylbenzamide
• Synonyms: 2,6-Dimethylbenzamide

Database IDs

• CAS Number: 55321-98-7
• MDL Number: MFCD00052921
• PubChem SID: 162043896
• PubChem CID: 136406

CALCULATED PROPERTIES

• Acid pKa: 15.206041
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8507285
• LogD (pH = 7.4): 1.8507289
• Log P: 1.8507289
• Molar Refractivity: 45.2188 cm^3
• Polarizability: 16.687534 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant