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3185-99-7 molecular structure
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1-methanesulfonyl-4-methylbenzene

ChemBase ID: 9799
Molecular Formular: C8H10O2S
Molecular Mass: 170.2288
Monoisotopic Mass: 170.04015056
SMILES and InChIs

SMILES:
CS(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
InChIKey:
YYDNBUBMBZRNQQ-UHFFFAOYSA-N

Cite this record

CBID:9799 http://www.chembase.cn/molecule-9799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonyl-4-methylbenzene
IUPAC Traditional name
P-methylsulfonyltoluene
Synonyms
Methyl p-tolyl sulfone
1-Methyl-4-(methylsulfonyl)benzene
4-(Methylsulfonyl)toluene
Methyl p-tolyl sulfone
4-(Methylsulphonyl)toluene 98%
Methyl p-tolyl sulfone
4-(Methylsulfonyl)toluene
对甲苯基甲基砜
对甲砜基甲苯
4-(甲磺酰)甲苯
CAS Number
3185-99-7
EC Number
221-682-8
MDL Number
MFCD00014742
Beilstein Number
607296
PubChem SID
24883638
160973106
PubChem CID
18521

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.716593  H Acceptors
H Donor LogD (pH = 5.5) 1.3269757 
LogD (pH = 7.4) 1.3269757  Log P 1.3269757 
Molar Refractivity 45.1028 cm3 Polarizability 18.070139 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-88°C expand Show data source
85-89 °C(lit.) expand Show data source
86-89°C expand Show data source
87-88°C expand Show data source
Boiling Point
140°C/3mm expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H10O2S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221103 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 649252 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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