4-chloro-N-ethylbenzamide

• ChemBase ID: 300381
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: CCNC(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO/c1-2-11-9(12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: TXRYLYLDCHDRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethylbenzamide
• IUPAC Traditional name: 4-chloro-N-ethylbenzamide
• Synonyms: 4-Chloro-N-ethylbenzamide

Database IDs

• CAS Number: 26930-17-6
• MDL Number: MFCD00871156

CALCULATED PROPERTIES

• Acid pKa: 14.754025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0084145
• LogD (pH = 7.4): 2.0084147
• Log P: 2.0084147
• Molar Refractivity: 49.5865 cm^3
• Polarizability: 18.722124 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%