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23418-85-1 molecular structure
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but-3-yn-1-yl 4-methylbenzene-1-sulfonate

ChemBase ID: 10306
Molecular Formular: C11H12O3S
Molecular Mass: 224.27618
Monoisotopic Mass: 224.05071524
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCC#C
Canonical SMILES:
C#CCCOS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3
InChIKey:
STOASOOVVADOKH-UHFFFAOYSA-N

Cite this record

CBID:10306 http://www.chembase.cn/molecule-10306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-3-yn-1-yl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
but-3-yn-1-yl 4-methylbenzenesulfonate
Synonyms
3-Butyn-1-ol 1-(4-Methylbenzenesulfonate)
3-Butyn-1-ol p-Toluenesulfonate
3-Butyn-1-ol Tosylate
4-Tosyloxy-1-butyne
3-Butyn-1-yl p-Toluenesulfonate
4-Methylbenzenesulfonic Acid 3-butynyl Ester
4-p-Tolylsulfonyloxy-1-butyne
NSC 116062
3-Butynyl Tosylate
3-(1-Butynyl)-4-toluenesulphonate 98%
3-Butynyl p-toluenesulfonate
3-Butynyl p-toluenesulfonate
But-3-yn-1-yl 4-methylbenzenesulfonate
3-丁炔基 对甲苯磺酸酯
对甲苯磺酸 3-丁炔酯
CAS Number
23418-85-1
EC Number
000-000-0
MDL Number
MFCD00041687
Beilstein Number
3304257
PubChem SID
24874041
160973613
PubChem CID
272020

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.562279  LogD (pH = 7.4) 2.562279 
Log P 2.562279  Molar Refractivity 58.5392 cm3
Polarizability 23.19526 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Oily Residue expand Show data source
Boiling Point
128°C/0.01mm expand Show data source
128°C/0.01mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.012 expand Show data source
1.27 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5220 expand Show data source
n20/D 1.519(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4SO3CH2CH2C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 518727 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - B755400 external link
An organic sulfur compound use for controlling harmful arthropod.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kern, D., et al.: Science, 275, 67 (1997)
  • • Park, J., et al.: Bioorg. Med. Chem., 12, 2349 (1997)
  • • Nemeria, N., et al.: Biochemistry, 46, 10739 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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