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16182-15-3 molecular structure
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2,4,6-trimethylbenzene-1-sulfonohydrazide

ChemBase ID: 27373
Molecular Formular: C9H14N2O2S
Molecular Mass: 214.28466
Monoisotopic Mass: 214.0775987
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1C)C)C)NN
Canonical SMILES:
NNS(=O)(=O)c1c(C)cc(cc1C)C
InChI:
InChI=1S/C9H14N2O2S/c1-6-4-7(2)9(8(3)5-6)14(12,13)11-10/h4-5,11H,10H2,1-3H3
InChIKey:
JQUBKTQDNVZHIY-UHFFFAOYSA-N

Cite this record

CBID:27373 http://www.chembase.cn/molecule-27373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trimethylbenzene-1-sulfonohydrazide
IUPAC Traditional name
2,4,6-trimethylbenzenesulfonohydrazide
Synonyms
2,4,6-Trimethylbenzenesulfonohydrazide
2-Mesitylenesulfonohydrazide
2,4,6-Trimethylbenzenesulfonohydrazide
2-Mesitylenesulfonohydrazide
2-均三甲苯磺酰肼
2,4,6-三甲基苯磺酰肼
2-均三甲苯磺酰肼
CAS Number
16182-15-3
EC Number
240-319-4
MDL Number
MFCD00007585
Beilstein Number
2118380
PubChem SID
160990680
24851534
PubChem CID
85321

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.667859  H Acceptors
H Donor LogD (pH = 5.5) 1.8230273 
LogD (pH = 7.4) 1.8247225  Log P 1.823065 
Molar Refractivity 57.8236 cm3 Polarizability 22.334675 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-114 °C (dec.)(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 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
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
5-11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)3C6H2SO2NHNH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 192201 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 63934 external link
Other Notes
Source of diimide1; For the synthesis of nitriles from ketones (via the hydrazones)2; Synthesis of medium ring cycloalkynones3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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