3-chloro-N-hexylbenzamide

• ChemBase ID: 300132
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: CCCCCCNC(=O)c1cccc(c1)Cl
• Canonical SMILES: CCCCCCNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C13H18ClNO/c1-2-3-4-5-9-15-13(16)11-7-6-8-12(14)10-11/h6-8,10H,2-5,9H2,1H3,(H,15,16)
• InChIKey: MIWJVAHFQPNBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-hexylbenzamide
• IUPAC Traditional name: 3-chloro-N-hexylbenzamide
• Synonyms: 3-Chloro-N-n-hexylbenzamide

Database IDs

• CAS Number: 349128-32-1
• MDL Number: MFCD01214022

CALCULATED PROPERTIES

• Acid pKa: 14.574682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.864643
• LogD (pH = 7.4): 3.864643
• Log P: 3.864643
• Molar Refractivity: 67.9135 cm^3
• Polarizability: 26.071552 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• 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%