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13679-72-6 molecular structure
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1-(3-methylthiophen-2-yl)ethan-1-one

ChemBase ID: 15097
Molecular Formular: C7H8OS
Molecular Mass: 140.20282
Monoisotopic Mass: 140.02958588
SMILES and InChIs

SMILES:
C(=O)(C)c1c(C)ccs1
Canonical SMILES:
CC(=O)c1sccc1C
InChI:
InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChIKey:
YBJDKNXEWQSGEL-UHFFFAOYSA-N

Cite this record

CBID:15097 http://www.chembase.cn/molecule-15097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylthiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(3-methylthiophen-2-yl)ethanone
Synonyms
1-(3-Methylthiophen-2-yl)ethanone
1-(3-methylthiophen-2-yl)ethan-1-one
2-Acetyl-3-methylthiophene
2-Acetyl-3-methylthiophene
2-乙酰基-3-甲基噻吩
CAS Number
13679-72-6
EC Number
237-179-1
MDL Number
MFCD00005443
Beilstein Number
112023
PubChem SID
160978404
24855009
PubChem CID
83653

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.182949  H Acceptors
H Donor LogD (pH = 5.5) 1.9571961 
LogD (pH = 7.4) 1.9571961  Log P 1.9571961 
Molar Refractivity 38.3919 cm3 Polarizability 14.494431 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)
Boiling Point
68-72°C/3mm expand Show data source
68-72°C/3mm expand Show data source
98-99 °C/14 mmHg(lit.) expand Show data source
Flash Point
199 °F expand Show data source
92°C(197°F) expand Show data source
93 °C expand Show data source
Density
1.124 g/mL at 25 °C(lit.) expand Show data source
1.126 expand Show data source
Refractive Index
1.5620 expand Show data source
n20/D 1.562(lit.) expand Show data source
Hydrophobicity(logP)
1.857 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X 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
Risk Statements
22 expand Show data source
Safety Statements
36 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-H227 expand Show data source
GHS Precautionary statements
P210-P280-P301+P310-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H8OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 249645 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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