N-(2-methanesulfonylphenyl)acetamide

• ChemBase ID: 89988
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: N(c1c(cccc1)S(=O)(=O)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C9H11NO3S/c1-7(11)10-8-5-3-4-6-9(8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
• InChIKey: NGWCPCSZLLJKPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: N-(2-methanesulfonylphenyl)acetamide
• Synonyms: 2'-(Methanesulfonyl)acetanilide; 2'-(Methylsulfonyl)acetanilide; N-[2-(Methylsulphonyl)phenyl]acetamide; N-Acetyl-2-(methylsulphonyl)aniline; N-(2-(Methylsulfonyl)phenyl)acetamide; 2'-甲基磺酰乙酰苯胺; N-(2-(甲磺酰)苯基)乙酰胺

Database IDs

• CAS Number: 20628-27-7
• MDL Number: MFCD01464107
• PubChem SID: 24880108; 162076843
• PubChem CID: 826278

CALCULATED PROPERTIES

• Acid pKa: 12.120501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7012646
• LogD (pH = 7.4): 0.7012569
• Log P: 0.70126474
• Molar Refractivity: 54.9246 cm^3
• Polarizability: 21.22477 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143.5-147.5 °C(lit.); 143.5-147.5°C; 146-148°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3SO2C6H4NHC(O)CH3

DETAILS

Sigma Aldrich - 563536

Packaging
1, 5 g in glass bottle