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40323-88-4 molecular structure
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2-ethyl-5-methylthiophene

ChemBase ID: 291850
Molecular Formular: C7H10S
Molecular Mass: 126.2193
Monoisotopic Mass: 126.05032132
SMILES and InChIs

SMILES:
CCc1ccc(C)s1
Canonical SMILES:
CCc1ccc(s1)C
InChI:
InChI=1S/C7H10S/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3
InChIKey:
VOIVNYVBGCJFRW-UHFFFAOYSA-N

Cite this record

CBID:291850 http://www.chembase.cn/molecule-291850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-5-methylthiophene
IUPAC Traditional name
2-ethyl-5-methylthiophene
Synonyms
2-Ethyl-5-methylthiophene
2-Ethyl-5-methylthiophene
2-乙基-5-甲基硫代苯
CAS Number
40323-88-4
MDL Number
MFCD00053128
PubChem SID
180677381
PubChem CID
520990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 520990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.489978  LogD (pH = 7.4) 3.489978 
Log P 3.489978  Molar Refractivity 37.8004 cm3
Polarizability 14.33877 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
UN Number
UN1993 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
95+% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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