2-chloro-N-(3-ethylphenyl)acetamide

• ChemBase ID: 27092
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C10H12ClNO/c1-2-8-4-3-5-9(6-8)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: IYOKUEWCRWBQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-ethylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-ethylphenyl)acetamide
• Synonyms: 2-Chloro-N-(3-ethylphenyl)acetamide

Database IDs

• CAS Number: 380346-54-3
• MDL Number: MFCD02725650
• PubChem SID: 160990399
• PubChem CID: 2384588

CALCULATED PROPERTIES

• Acid pKa: 13.485807
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.70629
• LogD (pH = 7.4): 2.7062898
• Log P: 2.70629
• Molar Refractivity: 55.3164 cm^3
• Polarizability: 20.636576 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