N-(2,3-dichlorophenyl)-2,2-dimethylpropanamide

• ChemBase ID: 296037
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: CC(C)(C)C(=O)Nc1cccc(c1Cl)Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C11H13Cl2NO/c1-11(2,3)10(15)14-8-6-4-5-7(12)9(8)13/h4-6H,1-3H3,(H,14,15)
• InChIKey: MLDAKWSPMRWZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dichlorophenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2,3-dichlorophenyl)-2,2-dimethylpropanamide
• Synonyms: N-(2,3-Dichlorophenyl)-2,2-dimethylpropionamide; 2',3'-Dichloro-2,2,2-trimethylacetanilide; 2',3'-二氯-2,2,2-三甲基乙酰苯胺

Database IDs

• CAS Number: 168133-85-5
• MDL Number: MFCD00124662
• PubChem SID: 180681568
• PubChem CID: 2826604

CALCULATED PROPERTIES

• Acid pKa: 12.383742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2185817
• LogD (pH = 7.4): 4.218578
• Log P: 4.218582
• Molar Refractivity: 64.233 cm^3
• Polarizability: 24.537785 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%