N-[4-(2-chloroacetyl)phenyl]hexanamide

• ChemBase ID: 231582
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: C(=O)(Nc1ccc(C(=O)CCl)cc1)CCCCC
• Canonical SMILES: CCCCCC(=O)Nc1ccc(cc1)C(=O)CCl
• InChI: InChI=1S/C14H18ClNO2/c1-2-3-4-5-14(18)16-12-8-6-11(7-9-12)13(17)10-15/h6-9H,2-5,10H2,1H3,(H,16,18)
• InChIKey: ZUDSEVALDOUUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]hexanamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]hexanamide
• Synonyms: Hexanoic acid [4-(2-chloro-acetyl)-phenyl]-amide

Database IDs

• MDL Number: MFCD03982630
• PubChem SID: 164287492
• PubChem CID: 3767850

CALCULATED PROPERTIES

• Acid pKa: 13.602597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3401895
• LogD (pH = 7.4): 3.340189
• Log P: 3.3401895
• Molar Refractivity: 74.5069 cm^3
• Polarizability: 28.134724 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%