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632-16-6 molecular structure
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2,3-dimethylthiophene

ChemBase ID: 91515
Molecular Formular: C6H8S
Molecular Mass: 112.19272
Monoisotopic Mass: 112.03467126
SMILES and InChIs

SMILES:
s1ccc(c1C)C
Canonical SMILES:
Cc1sccc1C
InChI:
InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
InChIKey:
BZYUMXXOAYSFOW-UHFFFAOYSA-N

Cite this record

CBID:91515 http://www.chembase.cn/molecule-91515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylthiophene
IUPAC Traditional name
thiophene, 2,3-dimethyl-
Synonyms
2,3-Dimethylthiophene
2,3-Dimethylthiophene
2,3-二甲基噻吩
CAS Number
632-16-6
MDL Number
MFCD00130081
PubChem SID
162078214
PubChem CID
34295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 34295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.91297  LogD (pH = 7.4) 2.91297 
Log P 2.91297  Molar Refractivity 33.2613 cm3
Polarizability 12.492531 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-49°C expand Show data source
Boiling Point
141-142°C expand Show data source
142°C expand Show data source
Flash Point
26°C expand Show data source
26°C (79°F) expand Show data source
Storage Warning
Flammable/Harmful/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN1993 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-20 expand Show data source
Safety Statements
9-16-36-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H332 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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