2-chloro-N-[2-(naphthalen-1-yl)ethyl]acetamide

• ChemBase ID: 260632
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: C(=O)(NCCc1c2c(ccc1)cccc2)CCl
• Canonical SMILES: ClCC(=O)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C14H14ClNO/c15-10-14(17)16-9-8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10H2,(H,16,17)
• InChIKey: MHEKVEIHVYANFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(naphthalen-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(naphthalen-1-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(naphthalen-1-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD17480344
• PubChem SID: 164316542
• PubChem CID: 593011

CALCULATED PROPERTIES

• Acid pKa: 13.595467
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7333426
• LogD (pH = 7.4): 2.7333424
• Log P: 2.7333426
• Molar Refractivity: 69.9336 cm^3
• Polarizability: 28.232607 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%