2-chloro-N-(2-chloro-4,6-dimethylphenyl)propanamide

• ChemBase ID: 253846
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: N(c1c(cc(cc1C)C)Cl)C(=O)C(Cl)C
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H13Cl2NO/c1-6-4-7(2)10(9(13)5-6)14-11(15)8(3)12/h4-5,8H,1-3H3,(H,14,15)
• InChIKey: SFHOWCDKGLMGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloro-4,6-dimethylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-chloro-4,6-dimethylphenyl)propanamide
• Synonyms: 2-chloro-N-(2-chloro-4,6-dimethylphenyl)propanamide

Database IDs

• MDL Number: MFCD11857759
• PubChem SID: 164309756
• PubChem CID: 42940261

CALCULATED PROPERTIES

• Acid pKa: 12.370718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9479516
• LogD (pH = 7.4): 3.9479473
• Log P: 3.9479518
• Molar Refractivity: 65.0553 cm^3
• Polarizability: 24.315142 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%