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219193

Sigma-Aldrich

3-Thiopheneacetonitrile

96%

Synonym(s):

3-Thienylacetonitrile

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About This Item

Empirical Formula (Hill Notation):
C6H5NS
CAS Number:
13781-53-8
Molecular Weight:
123.18
Beilstein:
107774
EC Number:
237-433-1
MDL number:
MFCD00005471
UNSPSC Code:
12352100
PubChem Substance ID:
24853111
NACRES:
NA.22

Assay

96%

form

liquid

refractive index

n20/D 1.545 (lit.)

bp

124-125 °C/16 mmHg (lit.)

density

1.08 g/mL at 25 °C (lit.)

SMILES string

N#CCc1ccsc1

InChI

1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2

InChI key

GWZCLMWEJWPFFA-UHFFFAOYSA-N

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Application

3-Thiopheneacetonitrile was used in the synthesis of:
  • (E)-3-phenyl-2-(3-thienyl) acrylonitrile[1]
  • (Z)-3-(4-methylphenyl)-2-(3-thienyl) acrylonitrile[2]

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Classifications

Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 3

Flash Point(F)

246.2 °F - closed cup

Flash Point(C)

119 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

219193-5G:4548173117676
219193-VAR:
219193-BULK:
219193-25G:4548173117669

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Certificates of Analysis (COA)

Lot/Batch Number
STBB5381V
STBC1389V
STBB5381
STBB3394
STBB2566

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(Z)-3-(4-Methylphenyl)-2-(3-thienyl) acrylonitrile.
Cobo D, et al.
Acta Crystallographica Section E, Structure Reports Online, 62(!1), o5179-o5180 (2011)
Electrochemical characterization of poly 3-thiopheneacetonitrile: Technique, solvent and relaxation effects.
El-Abdallah GM.
Journal of Saudi Chemical Society (2011)
Debora Cobo et al.
Acta crystallographica. Section C, Crystal structure communications, 62(Pt 9), o550-o553 (2006-09-07)
The structure of (E)-2-(2-thienyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile, C16H15NO3S, contains no direction-specific intermolecular interactions. The molecules of (E)-3-(4-bromophenyl)-2-(2-thienyl)acrylonitrile, C13H8BrNS, exhibit orientational disorder of the thienyl fragment, and the molecules are linked into simple C(5) chains by a single C-H...N hydrogen bond. In (E)-3-phenyl-2-(3-thienyl)acrylonitrile, C13H9NS

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