2-chloro-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase ID: 253978
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: C(#CCNC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NCC#Cc1ccccc1
• InChI: InChI=1S/C11H10ClNO/c12-9-11(14)13-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,8-9H2,(H,13,14)
• InChIKey: HYXLZQHFKKZOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-phenylprop-2-yn-1-yl)acetamide
• Synonyms: 2-chloro-N-(3-phenylprop-2-yn-1-yl)acetamide

Database IDs

• MDL Number: MFCD18785429
• PubChem SID: 164309888
• PubChem CID: 52908093

CALCULATED PROPERTIES

• Acid pKa: 10.444118
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9290442
• LogD (pH = 7.4): 1.9287013
• Log P: 1.9290487
• Molar Refractivity: 54.3603 cm^3
• Polarizability: 21.460978 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%