4-ethoxy-3,5-difluorobenzamide

• ChemBase ID: 297020
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: CCOc1c(cc(cc1F)C(=O)N)F
• Canonical SMILES: CCOc1c(F)cc(cc1F)C(=O)N
• InChI: InChI=1S/C9H9F2NO2/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H2,12,13)
• InChIKey: HJUVRXABDGGYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3,5-difluorobenzamide
• IUPAC Traditional name: 4-ethoxy-3,5-difluorobenzamide
• Synonyms: 4-Ethoxy-3,5-difluorobenzamide, JRD; 4-乙氧基-3,5-二氟苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD09258685
• PubChem SID: 180682551
• PubChem CID: 46737605

CALCULATED PROPERTIES

• Acid pKa: 13.402124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3084263
• LogD (pH = 7.4): 1.3084271
• Log P: 1.3084266
• Molar Refractivity: 46.781 cm^3
• Polarizability: 17.069086 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%