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638-02-8 molecular structure
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2,5-dimethylthiophene

ChemBase ID: 8478
Molecular Formular: C6H8S
Molecular Mass: 112.19272
Monoisotopic Mass: 112.03467126
SMILES and InChIs

SMILES:
c1cc(sc1C)C
Canonical SMILES:
Cc1ccc(s1)C
InChI:
InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
InChIKey:
GWQOOADXMVQEFT-UHFFFAOYSA-N

Cite this record

CBID:8478 http://www.chembase.cn/molecule-8478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylthiophene
IUPAC Traditional name
2,5-dimethylthiophene
Synonyms
2,5-Dimethylthiophene
2,5-Dimethylthiophene
2,5-二甲基噻吩
CAS Number
638-02-8
EC Number
211-313-9
MDL Number
MFCD00005452
Beilstein Number
106450
PubChem SID
24901914
24893564
160971785
PubChem CID
12514
Flavis Number
15.064

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0454094  LogD (pH = 7.4) 3.0454094 
Log P 3.0454094  Molar Refractivity 33.2764 cm3
Polarizability 12.495921 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-63°C expand Show data source
Boiling Point
134 °C/740 mmHg(lit.) expand Show data source
134°C/740mm expand Show data source
134-136°C expand Show data source
136-137°C expand Show data source
Flash Point
24 °C expand Show data source
24°C expand Show data source
24°C(75°F) expand Show data source
75.2 °F expand Show data source
Density
0.984 expand Show data source
0.985 expand Show data source
0.985 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.512 expand Show data source
1.5120 expand Show data source
n20/D 1.512(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
STENCH, FLAMMABLE expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
1993 expand Show data source
UN1993 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-20 expand Show data source
Safety Statements
23-24/25 expand Show data source
23-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H332 expand Show data source
GHS Precautionary statements
P210-P261-P280F expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
98.5% expand Show data source
98+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C6H8S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W515507 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Sigma Aldrich - D188603 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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