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16839-97-7 molecular structure
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2-methoxythiophene

ChemBase ID: 149360
Molecular Formular: C5H6OS
Molecular Mass: 114.16554
Monoisotopic Mass: 114.01393581
SMILES and InChIs

SMILES:
COc1cccs1
Canonical SMILES:
COc1cccs1
InChI:
InChI=1S/C5H6OS/c1-6-5-3-2-4-7-5/h2-4H,1H3
InChIKey:
OKEHURCMYKPVFW-UHFFFAOYSA-N

Cite this record

CBID:149360 http://www.chembase.cn/molecule-149360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxythiophene
IUPAC Traditional name
p-methoxythiophene
Synonyms
2-Methoxythiophene
2-methoxythiophene
Methyl 2-thienyl ether
2-甲氧基噻吩
CAS Number
16839-97-7
EC Number
240-863-2
MDL Number
MFCD00014526
Beilstein Number
106271
PubChem SID
162243527
24859979
PubChem CID
85610

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7620125  LogD (pH = 7.4) 1.7620125 
Log P 1.7620125  Molar Refractivity 28.7869 cm3
Polarizability 11.518692 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
151-152 °C/762 mmHg(lit.) expand Show data source
154°C expand Show data source
Flash Point
109.4 °F expand Show data source
43 °C expand Show data source
43°C(109°F) expand Show data source
Density
1.130 expand Show data source
1.133 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5280 expand Show data source
n20/D 1.528(lit.) expand Show data source
Hydrophobicity(logP)
1.832 expand Show data source
UN Number
1993 expand Show data source
UN3271 expand Show data source
MSDS Link
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
Safety Statements
16 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A 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
Purity
95% expand Show data source
97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H6OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 331597 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Diels-Alder reaction with the reactive dienophile dimethyl acetylenedicarboxylate occurs in refluxing xylene to give a moderate yield of dimethyl 3-methoxyphthalate, by sulfur extrusion from the bicyclic intermediate. Thiophenes with additional electron-donating substituents give better yields: Synthesis, 29 (1997).
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PATENTS

PATENTS

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INTERNET

INTERNET

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