4-(hydroxymethyl)-N-propylbenzamide

• ChemBase ID: 300369
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCCNC(=O)c1ccc(cc1)CO
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C11H15NO2/c1-2-7-12-11(14)10-5-3-9(8-13)4-6-10/h3-6,13H,2,7-8H2,1H3,(H,12,14)
• InChIKey: BTULRSSSNYNELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-propylbenzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-propylbenzamide
• Synonyms: 4-Methoxy-N-n-propylbenzamide

Database IDs

• CAS Number: 7464-43-9
• MDL Number: MFCD01212131

CALCULATED PROPERTIES

• Acid pKa: 14.602288
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1595426
• LogD (pH = 7.4): 1.1595427
• Log P: 1.1595428
• Molar Refractivity: 56.1216 cm^3
• Polarizability: 21.137564 Å^3
• Polar Surface Area: 49.33 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%