N-[2-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 74129
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N(c1c(cccc1)C(C)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C11H15NO/c1-8(2)10-6-4-5-7-11(10)12-9(3)13/h4-8H,1-3H3,(H,12,13)
• InChIKey: PTHQJQDKJOVFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-(2-isopropylphenyl)acetamide
• Synonyms: 2-Isopropylacetanilide; 2'-Isopropylacetanilide; 2'-异丙基乙酰苯胺

Database IDs

• CAS Number: 19246-04-9
• MDL Number: MFCD00833396
• PubChem SID: 162039048
• PubChem CID: 2736684

CALCULATED PROPERTIES

• Acid pKa: 14.392573
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4559653
• LogD (pH = 7.4): 2.4559653
• Log P: 2.4559653
• Molar Refractivity: 55.1118 cm^3
• Polarizability: 20.65986 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C; 72-74°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97+%