3-chloro-N-(naphthalen-2-yl)propanamide

• ChemBase ID: 28280
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: C(=O)(Nc1cc2c(cc1)cccc2)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12ClNO/c14-8-7-13(16)15-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,15,16)
• InChIKey: VOAYIAPFTTXPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(naphthalen-2-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(naphthalen-2-yl)propanamide
• Synonyms: 3-Chloro-N-2-naphthylpropanamide

Database IDs

• CAS Number: 183111-59-3
• MDL Number: MFCD01341947
• PubChem SID: 160991587
• PubChem CID: 4097221

CALCULATED PROPERTIES

• Acid pKa: 13.978383
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9747894
• LogD (pH = 7.4): 2.9747894
• Log P: 2.9747894
• Molar Refractivity: 66.8238 cm^3
• Polarizability: 26.373821 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