3-chloro-4-ethoxy-5-fluorobenzamide

• ChemBase ID: 297096
• Molecular Formular: C9H9ClFNO2
• Molecular Mass: 217.6246632
• Monoisotopic Mass: 217.03058443
• SMILES: CCOc1c(cc(cc1Cl)C(=O)N)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)C(=O)N
• InChI: InChI=1S/C9H9ClFNO2/c1-2-14-8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,2H2,1H3,(H2,12,13)
• InChIKey: MMNZBZDGLUAFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxy-5-fluorobenzamide
• IUPAC Traditional name: 3-chloro-4-ethoxy-5-fluorobenzamide
• Synonyms: 3-Chloro-4-ethoxy-5-fluorobenzamide, JRD; 3-氯-4-乙氧基-5-氟苯甲酰胺, JRD

Database IDs

• MDL Number: MFCD09832338
• PubChem SID: 180682627
• PubChem CID: 46737657

CALCULATED PROPERTIES

• Acid pKa: 13.6393585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.769769
• LogD (pH = 7.4): 1.7697697
• Log P: 1.7697694
• Molar Refractivity: 51.3694 cm^3
• Polarizability: 19.235975 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%