2-chloro-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 27016
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: N(C(=O)C(Cl)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C13H12ClNO/c1-9(14)13(16)15-12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,15,16)
• InChIKey: HZEXEFBFZFWVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(naphthalen-1-yl)propanamide
• Synonyms: 2-Chloro-N-1-naphthylpropanamide

Database IDs

• CAS Number: 22302-58-5
• MDL Number: MFCD06654954
• PubChem SID: 160990323
• PubChem CID: 532274

CALCULATED PROPERTIES

• Acid pKa: 12.733655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.306541
• LogD (pH = 7.4): 3.306539
• Log P: 3.306541
• Molar Refractivity: 66.6183 cm^3
• Polarizability: 26.37993 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.477

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%