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20628-27-7 molecular structure
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N-(2-methanesulfonylphenyl)acetamide

ChemBase ID: 89988
Molecular Formular: C9H11NO3S
Molecular Mass: 213.25354
Monoisotopic Mass: 213.04596422
SMILES and InChIs

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

Cite this record

CBID:89988 http://www.chembase.cn/molecule-89988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
20628-27-7
MDL Number
MFCD01464107
PubChem SID
162076843
24880108
PubChem CID
826278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 826278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.120501  H Acceptors
H Donor LogD (pH = 5.5) 0.7012646 
LogD (pH = 7.4) 0.7012569  Log P 0.70126474 
Molar Refractivity 54.9246 cm3 Polarizability 21.22477 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143.5-147.5 °C(lit.) expand Show data source
143.5-147.5°C expand Show data source
146-148°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
CH3SO2C6H4NHC(O)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 563536 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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