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98-69-1 molecular structure
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4-ethylbenzene-1-sulfonic acid

ChemBase ID: 106878
Molecular Formular: C8H10O3S
Molecular Mass: 186.2282
Monoisotopic Mass: 186.03506518
SMILES and InChIs

SMILES:
CCc1ccc(cc1)S(=O)(=O)O
Canonical SMILES:
CCc1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChIKey:
BRIXOPDYGQCZFO-UHFFFAOYSA-N

Cite this record

CBID:106878 http://www.chembase.cn/molecule-106878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylbenzene-1-sulfonic acid
IUPAC Traditional name
4-ethylbenzenesulfonic acid
Synonyms
ETHYL BENZENESULFONATE
4-Ethylbenzenesulfonic acid
4-乙基苯磺酸
CAS Number
98-69-1
EC Number
202-693-7
MDL Number
MFCD00009800
PubChem SID
162089134
24854735
PubChem CID
7402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9934076  H Acceptors
H Donor LogD (pH = 5.5) -0.2642529 
LogD (pH = 7.4) -0.26425615  Log P 2.1121426 
Molar Refractivity 46.3227 cm3 Polarizability 18.535404 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.229 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5331(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2586 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2586 8/PG 3 expand Show data source
Purity
95% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5C6H4SO3H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201738 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 245208 external link
Packaging
1 kg in glass bottle
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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