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

• ChemBase ID: 118880
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(CCCl)NCCc1ccccc1
• Canonical SMILES: ClCCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C11H14ClNO/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
• InChIKey: BITWVVLBVUMFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306-20-7
• MDL Number: MFCD00018976
• PubChem SID: 162103143
• PubChem CID: 9376

CALCULATED PROPERTIES

• Acid pKa: 14.413663
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9808786
• LogD (pH = 7.4): 1.9808786
• Log P: 1.9808786
• Molar Refractivity: 58.1828 cm^3
• Polarizability: 22.559658 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Partition Coefficient: 1.935
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%; 95+%