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1081-34-1 molecular structure
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2,5-bis(thiophen-2-yl)thiophene

ChemBase ID: 89534
Molecular Formular: C12H8S3
Molecular Mass: 248.38692
Monoisotopic Mass: 247.97881326
SMILES and InChIs

SMILES:
s1cccc1c1ccc(s1)c1cccs1
Canonical SMILES:
c1csc(c1)c1ccc(s1)c1cccs1
InChI:
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
InChIKey:
KXSFECAJUBPPFE-UHFFFAOYSA-N

Cite this record

CBID:89534 http://www.chembase.cn/molecule-89534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-bis(thiophen-2-yl)thiophene
IUPAC Traditional name
terthiophene
Synonyms
2,2':5',2''-Terthienyl
2,5-Bis(2-thienyl)thiophene
2,2':5',2''-Terthiophene
α-Terthienyl
2,5-Di(2-thienyl)thiophene
Terthiophene
2,2′:5′,2′′-Terthiophene
2,5-Di(thien-2-yl)thiophene
2,2':5',2''-Terthiophene
2,2':5',2''-三噻吩
α-三联噻吩
2,5-二(2-噻吩基)噻吩
2,2′:5′,2′′-三噻吩
CAS Number
1081-34-1
EC Number
000-000-0
MDL Number
MFCD00012167
Beilstein Number
178604
Merck Index
149174
PubChem SID
24858835
162076414
PubChem CID
65067
CHEBI ID
10335
CHEMBL
90017
Chemspider ID
58578
Wikipedia Title
Terthiophene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5958467  LogD (pH = 7.4) 4.5958467 
Log P 4.5958467  Molar Refractivity 66.7842 cm3
Polarizability 28.240911 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)
Solubility
insoluble in water expand Show data source
Apperance
pale yellow solid expand Show data source
Melting Point
89-94°C expand Show data source
93-95 °C expand Show data source
93-95 °C(lit.) expand Show data source
93-96°C expand Show data source
94-96 °C expand Show data source
Boiling Point
160°C/0.1mm expand Show data source
160°C/0.1mm expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
RTECS
WZ9717750 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
Safety Statements
S22 S24/25 expand Show data source
TSCA Listed
expand Show data source
Main Hazard
flammable expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C12H8S3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T5406 external link
Biochem/physiol Actions
存在于万寿菊中的天然产物,表现出紫外增强的抗菌活性。
Sigma Aldrich - 311073 external link
Packaging
1 g in glass bottle
Application
Monomer precursor for polythiophene.1 Photosensitizer.2 Dopant for polycarbonate.3
Sigma Aldrich - 86496 external link
Other Notes
Phototoxic nematocide and antibiotic occurring e.g. in Tagetes. Upon irradiations under aerobic conditions, singlett oxygen is produced1,2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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