4-(hydroxymethyl)-N-(propan-2-yl)benzamide

• ChemBase ID: 301080
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(C)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,12,14)
• InChIKey: QIDMVJPPKCUQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-isopropylbenzamide
• Synonyms: N-Isopropyl-4-methoxybenzamide

Database IDs

• CAS Number: 7464-44-0
• MDL Number: MFCD01212973

CALCULATED PROPERTIES

• Acid pKa: 14.6474695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0535952
• LogD (pH = 7.4): 1.0535953
• Log P: 1.0535954
• Molar Refractivity: 56.0164 cm^3
• Polarizability: 21.137535 Å^3
• Polar Surface Area: 49.33 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: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%