Basic information
- CAS
68-34-8- Standard SMILES
Cc1ccc(S(=O)(O)=Nc2ccccc2)cc1- InChIKey
YDKQMFIFPNBOAT-UHFFFAOYSA-N- Molecular formula
- C13H13NO2S
- Average molar mass
- 247.31 g/mol
- Monoisotopic mass
- 247.06669983
Names & identifiers
- Preferred name
- Einecs 200-684-2
- IUPAC
- 4-methyl-N-phenylbenzenesulfonimidic acid
- English name
- p-Toluenesulfonanilide
- Molecular formula
- C13H13NO2S
- Molecular weight
- 247.31
Names & synonyms
Toluene-4-sulphonanilideEINECS 200-684-2BRN 1820522AI3-50021YDKQMFIFPNBOAT-UHFFFAOYSA-4-12-00-01053 (Beilstein Handbook Reference)InChI=1/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10H,1H3,(H,14,15,16)4-methyl-n-phenylbenzenesulfonamiden-phenyl-p-toluenesulfonamideNsc24629n-tosylanilinep-toluenesulfanilide
Show more names
p-Toluenesulfonanilidep-toluenesulfonylanilidep-Toluenesulfonanilide >p-Toluenesulfonanilide
Database identifiers
- CAS
68-34-8- PubChem CID
- 6232
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 102 °C · 102°C
- Boiling point
- 391.5 · 391.5±35.0 °C(Predicted)
- Density
- 1.2217 · 1.2217 (rough estimate)
- refractive index
- 1.68 · 1.6800 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 8.6 · 8.60±0.10(Predicted)
- color
- White to Almost white
- CAS DataBase Reference
- 68 · 68-34-8
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 4 · Benzenesulfonamide, 4-methyl-N-phenyl- (68-34-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- rtecs
- XT6100000
- hs_code
- 2935.90.9500
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 36/37/39
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312a-P330-P501a
Chemistry & industry
Applications
Usesp-Toluenesulfonanilide is used as a reagent in the synthesis of several organic compounds including that of new alkynyl-gold(I) complexes which display anti-cancer activity towards several cancer cell lines particularly HT29, IGROV1, HL60 and I407. it was also used in the synthesis of α,β-unsaturated N-sulfonyl imides via oxidation of sulfonyl ynamides catalyzed by zinc catalyst.
UsesSoftener for acetylcellulose in proportions up to 50%, dyestuff intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers66 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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