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4500-58-7 molecular structure
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2-ethylbenzene-1-thiol

ChemBase ID: 8521
Molecular Formular: C8H10S
Molecular Mass: 138.23
Monoisotopic Mass: 138.05032132
SMILES and InChIs

SMILES:
c1ccc(c(c1)S)CC
Canonical SMILES:
CCc1ccccc1S
InChI:
InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
InChIKey:
ABROBCBIIWHVNS-UHFFFAOYSA-N

Cite this record

CBID:8521 http://www.chembase.cn/molecule-8521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylbenzene-1-thiol
IUPAC Traditional name
2-ethylbenzenethiol
Synonyms
2-Ethylthiophenol
2-Ethylbenzenethiol
2-Ethylbenzenethiol
2-Ethylthiophenol
2-Ethylthiophenol
2-乙基硫代苯酚
2-乙基苯硫酚
2-乙基硫代苯酚
CAS Number
4500-58-7
EC Number
224-811-6
MDL Number
MFCD00010022
Beilstein Number
2553288
PubChem SID
24858642
160971828
24901654
PubChem CID
3734338
FEMA ID
3345
Council of Europe Number
11666
Flavis Number
12.054

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.8092523  H Acceptors
H Donor LogD (pH = 5.5) 3.0044396 
LogD (pH = 7.4) 2.3937035  Log P 3.0244431 
Molar Refractivity 43.71 cm3 Polarizability 17.017628 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
117°C/30mm expand Show data source
203-205 °C expand Show data source
203-205 °C(lit.) expand Show data source
203-205°C expand Show data source
Flash Point
177.8 °F expand Show data source
80°C(176°F) expand Show data source
81 °C expand Show data source
Density
1.025 expand Show data source
1.025 g/mL at 25 °C expand Show data source
1.025 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5672 expand Show data source
1.5690 expand Show data source
n20/D 1.568 expand Show data source
n20/D 1.5682(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, AIR SENSITIVE, STENCH expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-36 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
Allergens
no known allergens expand Show data source
Purity
≥94% expand Show data source
90% expand Show data source
95% expand Show data source
98% expand Show data source
Grade
Kosher expand Show data source
technical grade expand Show data source
Linear Formula
C2H5C6H4SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 307998 external link
Packaging
5 g in glass bottle
Sigma Aldrich - W334502 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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