3-chloro-N-(2-ethoxyphenyl)propanamide

• ChemBase ID: 60529
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: N(C(=O)CCCl)c1c(OCC)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C11H14ClNO2/c1-2-15-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
• InChIKey: ZWCVRZVPCQCKJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 334504-88-0
• MDL Number: MFCD02043233
• PubChem SID: 162026270
• PubChem CID: 3125208

CALCULATED PROPERTIES

• Acid pKa: 12.449062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1844494
• LogD (pH = 7.4): 2.1844456
• Log P: 2.1844494
• Molar Refractivity: 61.5854 cm^3
• Polarizability: 23.247103 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%