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3-Acetylthiophene

3-Acetylthiophene structure

CAS No:
1468-83-3
Formula:
C6H6OS
Chemical Name:
3-Acetylthiophene
Synonyms:
Ethanone,1-(3-thienyl)-;Ketone,methyl 3-thienyl;1-(3-Thienyl)ethanone;3-Acetylthiophene;Methyl 3-thienyl ketone;1-(3-Thienyl)-1-ethanone;1-Thiophen-3-ylethanone;3-Thienyl methyl ketone;1-(Thiophen-3-yl)ethan-1-one
Categories:
Pharmaceutical Intermediates > Ophthalmic Agents

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Description

white to light yellow crystal powder

Solid

3-Acetylthiophene is an aromatic ketone.

3-Acetylthiophene Basic Attributes

Molecular Weight：

126.18

Exact Mass：

126.18

BRN：

107241

EC Number：

215-996-4

UNII：

XB5SQX2RBW

DSSTox ID：

DTXSID10163498

HScode：

29349990

Characteristics

PSA：

45.3

XLogP3：

1.2

Appearance：

Beige to light brown Adhering Crystals

Density：

1.362 g/cm³ @ Temp: 25.00 °C

Melting Point：

60 °C

Boiling Point：

210 °C

Flash Point：

208-210°C

Refractive Index：

1.5667 (estimate)

Water Solubility：

8307 mg/L @ 25 °C (est)

Storage Conditions：

Room temperature.

Vapor Pressure：

0.541mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN2811

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

22-24/25-36/37-36-26

Marks：

Xn,Xi

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

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, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-(thiophen-3-yl)ethanone

3-Acetylthiophene Use and Manufacturing

Methods of Manufacturing

General procedure: The mixture of 3 (232 mg, 2.0 mmol) and S-COPNA (NP) resin (59 mg, 0.2 mmol) in HGeneral procedure: Calculated amount of Ag salt (97.1 mg, 0.1 mmol) was weighed into a long necked glass vessel, followed by addition of alkyne (1 mmol). Internal standard n-dodecane (1mmol) and 3 mL water was then added. The whole set-up was placed in an oil bath at 80°C, stirred and heated for 12/24 hours. After completion of the reaction, 3 mL EtOAc was added to it, stirred for 5 minutes and the organic layer was collected. The organic layer was passed through a very short column of silica to remove any impurities and subjected to GC-MS analysis.1-(Thiophen-3-yl)ethanone:

Uses

Widely used in perfume, medicine, pesticide, chemical industry and other fields.

Computed Properties

Molecular Weight:126.18
XLogP3:1.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:126.01393598
Monoisotopic Mass:126.01393598
Topological Polar Surface Area:45.3
Heavy Atom Count:8
Complexity:101
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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