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36157-40-1 molecular structure
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1-(2,5-dichlorothiophen-3-yl)ethan-1-one

ChemBase ID: 7049
Molecular Formular: C6H4Cl2OS
Molecular Mass: 195.06636
Monoisotopic Mass: 193.93599111
SMILES and InChIs

SMILES:
c1c(c(sc1Cl)Cl)C(=O)C
Canonical SMILES:
Clc1sc(c(c1)C(=O)C)Cl
InChI:
InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3
InChIKey:
GYFDNIRENHZKGR-UHFFFAOYSA-N

Cite this record

CBID:7049 http://www.chembase.cn/molecule-7049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dichlorothiophen-3-yl)ethan-1-one
IUPAC Traditional name
1-(2,5-dichlorothiophen-3-yl)ethanone
Synonyms
3-Acetyl-2,5-dichlorothiophene
3-Acetyl-2,5-dichlorothiophene
1-(2,5-Dichlorothien-3-yl)ethan-1-one
2,5-Dichloro-3-thienyl methyl ketone
3-Acetyl-2,5-dichlorothiophene
1-(2,5-Dichlorothiophen-3-yl)ethanone
2,5-二氯-3-噻吩基甲基酮
2,5-二氯-3-乙酰基噻吩
3-乙酰基-2,5-二氯噻吩
CAS Number
36157-40-1
EC Number
252-893-3
MDL Number
MFCD00014522
Beilstein Number
121288
PubChem SID
160970356
24867514
PubChem CID
118920

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.023085  H Acceptors
H Donor LogD (pH = 5.5) 2.8514166 
LogD (pH = 7.4) 2.8514166  Log P 2.8514166 
Molar Refractivity 41.496 cm3 Polarizability 16.748104 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37.5-39°C expand Show data source
37-39°C expand Show data source
37-39°C expand Show data source
37-40 °C(lit.) expand Show data source
Boiling Point
120-122°C/4mm expand Show data source
Flash Point
110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
20/21/22-36/37/38 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false 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
H301-H315-H319-H335 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H4Cl2OS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212887 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 439509 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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