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70-55-3 molecular structure
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4-methylbenzene-1-sulfonamide

ChemBase ID: 104717
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)N
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)N
InChI:
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey:
LMYRWZFENFIFIT-UHFFFAOYSA-N

Cite this record

CBID:104717 http://www.chembase.cn/molecule-104717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonamide
IUPAC Traditional name
p-toluenesulfonamide
Synonyms
4-Methylbenzenesulfonamide
p-Toluenesulfonamide
4-Toluenesulfonic acid amide
p-TOLUENESULFONAMIDE
4-Methylbenzenesulfonamide
Toluene-4-sulfonamide
对甲苯磺酰胺
对甲苯磺胺
CAS Number
70-55-3
EC Number
200-741-1
MDL Number
MFCD00011692
Beilstein Number
472689
PubChem SID
24846713
162091689
24889261
24854164
PubChem CID
6269

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.456078  H Acceptors
H Donor LogD (pH = 5.5) 1.0926937 
LogD (pH = 7.4) 1.09236  Log P 1.092698 
Molar Refractivity 43.2571 cm3 Polarizability 17.380774 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
134-137 °C(lit.) expand Show data source
135-137 °C expand Show data source
136-139°C expand Show data source
Boiling Point
221°C/10mm expand Show data source
Flash Point
202 °C expand Show data source
202°C(395°F) expand Show data source
395.6 °F expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
XT5075000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... CA1(759), CA2(760), CA5A(763), CA5B(11238) expand Show data source
Purity
≥99% expand Show data source
≥99.0% (TLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4SO2NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 105902 external link
Packaging
1 kg in poly bottle
250 g in poly bottle
Sigma Aldrich - 236330 external link
Packaging
10, 50 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Use of p-toluenesulfonamide as a derivative of ammonia activated to alkylation by alkyl halides is exemplified by the synthesis of N-tosyl-2,3-dihydroisoindole from o-xylylene dibromide: Org. Synth. Coll., 5, 1064 (1973). Similarly, has been used as the precursor of nitrogen-containing crown ethers; see, e.g.: J. Org. Chem., 53, 5292 (1988).
  • • Precursor of N-tosyl imines, which are useful intermediates in synthesis: Synlett, 2097 (2003).
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PATENTS

PATENTS

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INTERNET

INTERNET

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