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3-Thiopheneacetonitrile

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Name

3-Thiopheneacetonitrile

EINECS 237-433-1
CAS No. 13781-53-8 Density 1.171 g/cm3
PSA 52.03000 LogP 1.81418
Solubility N/A Melting Point N/A
Formula C6H5NS Boiling Point 243.7 °C at 760 mmHg
Molecular Weight 123.178 Flash Point 92.4 °C
Transport Information UN 3276 6.1/PG 2 Appearance clear yellow to brown liquid
Safety 26-36/37-45-36/37/39 Risk Codes 20/21/22-36/37/38-23/24/25
Molecular Structure Molecular Structure of 13781-53-8 (3-Cyanomethylthiophene) Hazard Symbols HarmfulXn, ToxicT
Synonyms

3-Cyanomethylthiophene;3-Thienylacetonitrile;

Article Data 12

3-Thiopheneacetonitrile Synthetic route

17249-80-8

3-chlorothiophene

1071-36-9

sodium cyanoacetate

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; bis(η3-allyl-μ-chloropalladium(II)) In 1,3,5-trimethyl-benzene at 20 - 140℃; for 5.16667h; Inert atmosphere; Sealed tube; chemoselective reaction;78%
6165-69-1

Thien-3-ylboronic acid

107-14-2

chloroacetonitrile

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; sodium carbonate In 1,4-dioxane; water at 100℃; for 12h; Inert atmosphere; Sealed tube;53%
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate; sodium carbonate In 1,4-dioxane; water at 60℃; for 12h; Inert atmosphere; Sealed tube;
34846-44-1

3-Bromomethylthiophene

143-33-9

sodium cyanide

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
tetrabutylammomium bromide In dichloromethane; water Heating / reflux;44%
With ethanol
34846-44-1

3-Bromomethylthiophene

potassium cyanide

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With N-benzyl-N,N,N-triethylammonium chloride In water28%
34846-44-1

3-Bromomethylthiophene

151-50-8

potassium cyanide

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With ethanol
498-62-4

3-thiophene carboxaldehyde

38622-91-2, 36635-61-7

[(p-methylphenyl)sulfonylmethyl]isonitrile

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With potassium tert-butylate 1.) THF, -20 deg C, 30 min, 2.) THF, -20 deg C, 30 min; Yield given. Multistep reaction;
81344-59-4

Methyl 2-cyano-2-(3-thienyl)acetate

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With water; triethylamine Product distribution;
616-44-4

3-Methylthiophene

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 1 h / Reflux
2: tetrabutyl ammonium fluoride / acetonitrile; tetrahydrofuran / 0 - 20 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: N-Bromosuccinimide; dibenzoyl peroxide
2: N-benzyl-N,N,N-triethylammonium chloride / water
View Scheme
34846-44-1

3-Bromomethylthiophene

7677-24-9

trimethylsilyl cyanide

13781-53-8

(thiophen-3-yl)acetonitrile

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran; acetonitrile at 0 - 20℃; Inert atmosphere;4.06 g
13781-53-8

(thiophen-3-yl)acetonitrile

68-12-2, 33513-42-7

N,N-dimethyl-formamide

(Z)-3-Dimethylamino-2-thiophen-3-yl-acrylonitrile

Conditions
ConditionsYield
With 2,4-dichlorophenoxyacetic acid dimethylamine In toluene Heating;100%

3-Thiopheneacetonitrile Chemical Properties

IUPAC Name: 2-thiophen-3-ylacetonitrile
The MF of 3-Thiopheneacetonitrile(13781-53-8): C6H5NS
The MW of 3-Thiopheneacetonitrile(13781-53-8): 123.18
EINECS: 237-433-1
bp: 124-125 °C16 mm Hg(lit.)
density: 1.08 g/mL at 25 °C(lit.)
refractive index: n20/D 1.545(lit.)
Fp: >230 °F
Appearance: Clear brown liquid.
Categories: Aromatic Nitriles;Thiophene&Benzothiophene;Nitriles;Thiophens
Synonyms: THIOPHENE-3-ACETONITRILE;3-Thienylacetonitrile;LABOTEST-BB LT00848266;3-THIOPHENEACETONITRILE;3-Cyanomethylthiophene;thiophen-3-acetonitrile;2,3-thiopheneacetonitrile;THIEN-3-YLACETONITRILE
The Structure of 3-Thiopheneacetonitrile(13781-53-8):

3-Thiopheneacetonitrile Safety Profile

Hazard Codes: Xn,T
Risk Statements: 20/21/22-36/37/38-23/24/25
20/21/22:  Harmful by inhalation, in contact with skin and if swallowed 
36/37/38:  Irritating to eyes, respiratory system and skin 
23/24/25:  Toxic by inhalation, in contact with skin and if swallowed 
Safety Statements: 26-36/37-45-36/37/39
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36/37:  Wear suitable protective clothing and gloves 
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:  Wear suitable protective clothing, gloves and eye/face protection 
RIDADR: UN 3276 6.1/PG 2
WGK Germany: 3
PackingGroup: III

3-Thiopheneacetonitrile Specification

1. First Aid Measures
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
2. Handling and Storage
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
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