N,N-diethyl-4-(hydroxymethyl)benzamide

• ChemBase ID: 300335
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CCN(CC)C(=O)c1ccc(cc1)CO
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)CO)CC
• InChI: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-10(9-14)6-8-11/h5-8,14H,3-4,9H2,1-2H3
• InChIKey: FTLBIKGUTGBHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N,N-diethyl-4-(hydroxymethyl)benzamide
• Synonyms: N,N-Diethyl-4-methoxybenzamide

Database IDs

• CAS Number: 7465-86-3
• MDL Number: MFCD00086766

CALCULATED PROPERTIES

• Acid pKa: 14.891545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2175043
• LogD (pH = 7.4): 1.2175044
• Log P: 1.2175044
• Molar Refractivity: 61.2429 cm^3
• Polarizability: 22.977835 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• 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-P501A

Product Information

• Purity: 97%