3-chloro-N-(2,3-dimethylphenyl)propanamide

• ChemBase ID: 60540
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: c1(NC(=O)CCCl)c(c(ccc1)C)C
• Canonical SMILES: Cc1c(NC(=O)CCCl)cccc1C
• InChI: InChI=1S/C11H14ClNO/c1-8-4-3-5-10(9(8)2)13-11(14)6-7-12/h3-5H,6-7H2,1-2H3,(H,13,14)
• InChIKey: CJRGXJCUQMDFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,3-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,3-dimethylphenyl)propanamide
• Synonyms: 3-Chloro-N-(2,3-dimethylphenyl)propanamide

Database IDs

• CAS Number: 39494-15-0
• MDL Number: MFCD02973792
• PubChem SID: 162026281
• PubChem CID: 5076823

CALCULATED PROPERTIES

• Acid pKa: 14.319693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0121555
• LogD (pH = 7.4): 3.0121555
• Log P: 3.0121555
• Molar Refractivity: 60.456 cm^3
• Polarizability: 22.397112 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false