2-chloro-N-(2-ethylhexyl)benzamide

• ChemBase ID: 300717
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: Clc1c(C(=O)NCC(CCCC)CC)cccc1
• Canonical SMILES: CCCCC(CNC(=O)c1ccccc1Cl)CC
• InChI: InChI=1S/C15H22ClNO/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
• InChIKey: YEVNNKOCSKIAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethylhexyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-ethylhexyl)benzamide
• Synonyms: 2-Chloro-N-(2-ethylhexyl)benzamide

Database IDs

• MDL Number: MFCD00709790

CALCULATED PROPERTIES

• Acid pKa: 13.608229
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.674185
• LogD (pH = 7.4): 4.6741843
• Log P: 4.674185
• Molar Refractivity: 76.9861 cm^3
• Polarizability: 29.770058 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%