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

• ChemBase ID: 26998
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1C)C
• InChI: InChI=1S/C11H14ClNO/c1-7-4-5-10(8(2)6-7)13-11(14)9(3)12/h4-6,9H,1-3H3,(H,13,14)
• InChIKey: NEZPQCNCNYYQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109099-55-0
• MDL Number: MFCD09403766
• PubChem SID: 160990305
• PubChem CID: 25218954

CALCULATED PROPERTIES

• Acid pKa: 13.785769
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.343907
• LogD (pH = 7.4): 3.3439069
• Log P: 3.343907
• Molar Refractivity: 60.2505 cm^3
• Polarizability: 22.400276 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%