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110-02-1 molecular structure
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thiophene

ChemBase ID: 92715
Molecular Formular: C4H4S
Molecular Mass: 84.13956
Monoisotopic Mass: 84.00337113
SMILES and InChIs

SMILES:
s1cccc1
Canonical SMILES:
c1cccs1
InChI:
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
InChIKey:
YTPLMLYBLZKORZ-UHFFFAOYSA-N

Cite this record

CBID:92715 http://www.chembase.cn/molecule-92715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thiophene
IUPAC Traditional name
thiophene
Synonyms
Thiofuran
Thiole
Thiophene
Thiacyclopentadiene
Thiophene
硫代呋喃
硫杂茂
噻吩
CAS Number
110-02-1
EC Number
203-729-4
MDL Number
MFCD00005413
Beilstein Number
103222
Merck Index
149353
PubChem SID
24867678
24845982
24900115
162079413
PubChem CID
8030
CHEBI ID
30856
CHEMBL
278958
Chemspider ID
7739
Unique Ingredient Identifier
SMB37IQ40B
Wikipedia Title
Thiophene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7536877  LogD (pH = 7.4) 1.7536877 
Log P 1.7536877  Molar Refractivity 23.1638 cm3
Polarizability 8.973654 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)
Apperance
colorless liquid expand Show data source
Melting Point
-38 °C(lit.) expand Show data source
-38°C expand Show data source
-38°C expand Show data source
Boiling Point
83-85°C expand Show data source
84 °C(lit.) expand Show data source
84°C expand Show data source
Flash Point
-1 °C expand Show data source
-1 °C expand Show data source
-1.1°C expand Show data source
30.2 °F expand Show data source
-9°C(16°F) expand Show data source
Auto Ignition Point
743 °F expand Show data source
Density
1.051 expand Show data source
1.051 g/mL at 25 °C(lit.) expand Show data source
1.051 g/mL, liquid expand Show data source
1.06 g/ml expand Show data source
1.066 expand Show data source
Refractive Index
1.5280 expand Show data source
1.5287 expand Show data source
1.529 expand Show data source
n20/D 1.529 expand Show data source
n20/D 1.529(lit.) expand Show data source
Vapor Pressure
40 mm Hg at 12.5 °C expand Show data source
40 mmHg ( 12.5 °C) expand Show data source
Vapor Density
2.9 (vs air) expand Show data source
Viscosity
0.8712 cP at 0.2 °C
0.6432 cP at 22.4 °C
expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant/Highly Flammable expand Show data source
RTECS
XM7350000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2414 expand Show data source
UN2414 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
2 expand Show data source
II expand Show data source
Australian Hazchem
3WE expand Show data source
Risk Statements
11-20/21/22-36/38-52/53 expand Show data source
11-20/22-37/38-41 expand Show data source
11-22-37/38-41 expand Show data source
45-46-11-20/22-37/38-41 expand Show data source
R:11-22-36/37/38 expand Show data source
Safety Statements
16-26-29-33-36/37-61 expand Show data source
26-36 expand Show data source
53-16-26-39-45 expand Show data source
S:16-25-26-29-36/37/39 expand Show data source
S:16-25-26-36/37/39 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
130 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
2
expand Show data source
Explode Limits
12.5 % expand Show data source
GHS Hazard statements
H225-H301-H311-H332-H315-H319-H402-H412 expand Show data source
H225-H302-H315-H318-H331-H335 expand Show data source
H225-H302-H315-H318-H331-H335-H340-H350 expand Show data source
GHS Precautionary statements
P201-P210-P261-P280-P305 + P351 + P338-P311 expand Show data source
P210-P261-P280-P305 + P351 + P338-P311 expand Show data source
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-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 2414 3/PG 2 expand Show data source
Purity
≥99% expand Show data source
≥99.5% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Impurities
~0.2% benzene expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C4H4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156884 external link
1 ml = approx. 1.06 g
MP Biomedicals - 05218761 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T31801 external link
Packaging
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Metallation at the 2-position occurs readily with n-BuLi in ether (not readily in benzene). The 2,5-dilithio-derivative can be prepared in the presence of TMEDA: J. Chem. Soc., Perkin 1, 887 (1977), or with the superbasic combination of n-BuLi with KO-t-Bu: Synthesis, 316 (1988).
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PATENTS

PATENTS

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INTERNET

INTERNET

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