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3-Thiopheneacetonitrile

3-Thiopheneacetonitrile structure

CAS No:
13781-53-8
Formula:
C6H5NS
Chemical Name:
3-Thiopheneacetonitrile
Synonyms:
3-Thiopheneacetonitrile;3-Thienylacetonitrile;3-Cyanomethylthiophene;2-(3-Thienyl)acetonitrile;2-(Thiophen-3-yl)acetonitrile;2-Thiophen-3-ylacetonitrile
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

clear yellow to brown liquid

3-Thiopheneacetonitrile Basic Attributes

Molecular Weight：

123.18

Exact Mass：

123.18

BRN：

107774

EC Number：

237-433-1

DSSTox ID：

DTXSID80160318

HScode：

29349990

Characteristics

PSA：

XLogP3：

1.3

Appearance：

BROWN TO YELLOW OR BROWN LIQUID

Density：

1.172 g/cm³ @ Temp: 20 °C

Boiling Point：

124-125 °C

Flash Point：

>230 °F

Refractive Index：

n20/D 1.545(lit.)

Storage Conditions：

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.

Vapor Pressure：

0.0316mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 3276 6.1/PG 2

wgk germany：

hazard class code：

20/21/22-36/37/38-23/24/25

safety instructions：

26-36/37-45-36/37/39

Marks：

Xn,T

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (95.56%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Thiopheneacetonitrile Use and Manufacturing

NBS (9.07 g, 50.9 mmol, 1 equiv) and AIBN (836 mg, 5.1 mmol, 0.1 equiv) were added to a solution of 3-methylthiophene (5 g, 50.9 mmol, 1 equiv) in CCl4 (20 mL). The resulting mixture was refluxed for 1 h. After cooling, the solvent was evaporated under reduced pressure and the residue obtained was dissolved in dry acetonitrile (40 mL). To this solution, TMSCN (20 mL, 153 mmol, 3 equiv) and TBAF (1 M in THF, 153 mL, 153 mmol, 3 equiv) were added dropwise at 0 °C under argon atmosphere. After stirring overnight at room temperature, the solvent was evaporated under reduced pressure. The residue was purified by flash chromatography (5percent EtOAc/cyclohexane) affording 5 as an orange oil (4.06 g, 33 mmol, 65percent for the two steps). 1H NMR (300 MHz, CDCl3): δ 7.22 (dd, J=5.0, 3.0 Hz, 1H), 7.10 (dd, J=2.8, 1.1 Hz, 1H), 6.90 (dd, J=5.0, 1.2 Hz, 1H), 3.58 (s, 2H) ppm. 13C NMR (100 MHz, CDCl3): δ 129.4, 127.0, 126.9, 122.9, 117.7, 18.4 ppm. IR (neat): ν 3104, 2360, 2340, 2255, 1688, 1415, 832, 771, 692 cm−1. GC–MS: m/z C6H5NS [M+⩽] 122.#10;

Computed Properties

Molecular Weight:123.18
XLogP3:1.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:123.01427034
Monoisotopic Mass:123.01427034
Topological Polar Surface Area:52
Heavy Atom Count:8
Complexity:113
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-Cyanomethylthiophene 13781-53-8

CAS No.: 13781-53-8

Grade: Industrial Grade

Content: 99%

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