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10297-73-1 molecular structure
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1-(4-methanesulfonylphenyl)ethan-1-one

ChemBase ID: 10068
Molecular Formular: C9H10O3S
Molecular Mass: 198.2389
Monoisotopic Mass: 198.03506518
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C(=O)C)cc1)C
Canonical SMILES:
CC(=O)c1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
InChIKey:
KAVZYDHKJNABPC-UHFFFAOYSA-N

Cite this record

CBID:10068 http://www.chembase.cn/molecule-10068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methanesulfonylphenyl)ethan-1-one
IUPAC Traditional name
1-(4-methanesulfonylphenyl)ethanone
Synonyms
4'-(Methylsulfonyl)acetophenone
1-[4-(methylsulfonyl)phenyl]ethan-1-one
4'-(Methylsulphonyl)acetophenone 98%
1-[4-(Methylsulfonyl)phenyl]-1-ethanone
4-(Methylsulfonyl)acetophenone
4′-(Methylsulfonyl)acetophenone
4-(甲磺酰)苯乙酮
4′-(甲磺酰)苯乙酮
CAS Number
10297-73-1
EC Number
233-672-0
MDL Number
MFCD00025072
PubChem SID
160973375
24874680
PubChem CID
82529

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.632658  H Acceptors
H Donor LogD (pH = 5.5) 0.37120187 
LogD (pH = 7.4) 0.37120187  Log P 0.37120187 
Molar Refractivity 50.4644 cm3 Polarizability 20.061296 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-129 °C(lit.) expand Show data source
128-129°C expand Show data source
130 - 132 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Linear Formula
CH3SO2C6H4COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549304 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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