N-(5-acetyl-2-methoxyphenyl)acetamide

• ChemBase ID: 130623
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CC(=O)c1ccc(c(c1)NC(=O)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)C(=O)C
• InChI: InChI=1S/C11H13NO3/c1-7(13)9-4-5-11(15-3)10(6-9)12-8(2)14/h4-6H,1-3H3,(H,12,14)
• InChIKey: YAWSGLTYMVPIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-2-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(5-acetyl-2-methoxyphenyl)acetamide
• Synonyms: 3′-Acetylamino-4′-methoxyacetophenone; N-(5-acetyl-2-methoxyphenyl)acetamide; 5-乙酰基-2-甲氧基乙酰苯胺; N-(5-乙酰基-2-甲氧苯基)乙酰胺; 3′-乙酰氨基-4′-甲氧基苯乙酮

Database IDs

• CAS Number: 74896-31-4
• MDL Number: MFCD01463336
• PubChem SID: 24883836; 162224901
• PubChem CID: 825838

CALCULATED PROPERTIES

• Acid pKa: 12.442343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6109324
• LogD (pH = 7.4): 0.6109287
• Log P: 0.6109324
• Molar Refractivity: 57.787 cm^3
• Polarizability: 21.475378 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C; 120-124 °C(lit.)
• Hydrophobicity(logP): 0.543

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%

DETAILS

Sigma Aldrich - 651524

包装
5, 25 g in glass bottle