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6165-75-9 molecular structure
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prop-2-yn-1-yl benzenesulfonate

ChemBase ID: 145047
Molecular Formular: C9H8O3S
Molecular Mass: 196.22302
Monoisotopic Mass: 196.01941512
SMILES and InChIs

SMILES:
C#CCOS(=O)(=O)c1ccccc1
Canonical SMILES:
C#CCOS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey:
RAGBYXLIHQFIPK-UHFFFAOYSA-N

Cite this record

CBID:145047 http://www.chembase.cn/molecule-145047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-yn-1-yl benzenesulfonate
IUPAC Traditional name
prop-2-yn-1-yl benzenesulfonate
Synonyms
Propargyl benzenesulfonate
Prop-2-yn-1-yl benzenesulfonate
苯磺酸炔丙酯
CAS Number
6165-75-9
EC Number
228-203-1
MDL Number
MFCD00013459
Beilstein Number
1107228
PubChem SID
162239257
24859503
PubChem CID
80273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7601963  LogD (pH = 7.4) 1.7601963 
Log P 1.7601963  Molar Refractivity 48.743 cm3
Polarizability 19.600779 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)
Melting Point
-30 °C(lit.) expand Show data source
Boiling Point
140-142 °C/2 mmHg(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
1.243 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.525(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1760 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
RID/ADR
UN 1760 8/PG 2 expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
Linear Formula
C6H5SO3CH2C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 325341 external link
Packaging
5, 100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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