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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
  • (Z)-3-(4-methylphenyl)-2-(3-thienyl) acrylonitrile

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

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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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