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6310/9/4 molecular structure
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1-(5-chlorothiophen-2-yl)ethan-1-one

ChemBase ID: 7602
Molecular Formular: C6H5ClOS
Molecular Mass: 160.6213
Monoisotopic Mass: 159.97496346
SMILES and InChIs

SMILES:
c1cc(sc1C(=O)C)Cl
Canonical SMILES:
CC(=O)c1ccc(s1)Cl
InChI:
InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey:
HTZGPEHWQCRXGZ-UHFFFAOYSA-N

Cite this record

CBID:7602 http://www.chembase.cn/molecule-7602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chlorothiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-chlorothiophen-2-yl)ethanone
Synonyms
5-Chloro-2-thienyl methyl ketone
2-Acetyl-5-chlorothiophene
2-Acetyl-5-chlorothiophene
5-氯-2-噻吩基甲基酮
2-乙酰基-5-氯噻酚
2-乙酰基-5-氯噻吩
CAS Number
6310/9/4
6310-09-4
EC Number
228-630-3
MDL Number
MFCD00005444
Beilstein Number
113936
PubChem SID
160970909
24854848
PubChem CID
80572

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.87461  H Acceptors
H Donor LogD (pH = 5.5) 2.2138155 
LogD (pH = 7.4) 2.2138155  Log P 2.2138155 
Molar Refractivity 37.3154 cm3 Polarizability 14.728254 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
44-48°C expand Show data source
46-49 °C(lit.) expand Show data source
46-49°C expand Show data source
Boiling Point
117-118 °C/17 mmHg(lit.) expand Show data source
117-118°C/17mm expand Show data source
117-118°C/17mm expand Show data source
Flash Point
108 °C expand Show data source
108°C expand Show data source
108°C(226°F) expand Show data source
226.4 °F expand Show data source
Storage Warning
Harmful/Keep Cold expand Show data source
IRRITANT expand Show data source
Light Sensitive expand Show data source
RTECS
OB1745000 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H312-H332 expand Show data source
GHS Precautionary statements
P261-P301+P310-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H5ClOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 247073 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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