4-ethoxybenzamide

• ChemBase ID: 52423
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
• InChIKey: AZEIRPAUJXANCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzamide
• IUPAC Traditional name: P-ethoxybenzamide
• Synonyms: 4-Ethoxybenzamide; 4-Ethoxybenzamide; 4-乙氧基苯甲酰胺

Database IDs

• CAS Number: 55836-71-0
• EC Number: 259-847-1
• MDL Number: MFCD00007996
• PubChem SID: 24857366; 162057186
• PubChem CID: 108776

CALCULATED PROPERTIES

• Acid pKa: 14.619875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0230227
• LogD (pH = 7.4): 1.0230228
• Log P: 1.0230228
• Molar Refractivity: 46.3482 cm^3
• Polarizability: 17.521227 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210 °C(lit.); 208-210°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5OC6H4CONH2

DETAILS

Sigma Aldrich - 288853

Packaging
5 g in glass bottle