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2-Thiopheneacetic acid

2-Thiopheneacetic acid structure

CAS No:
1918-77-0
Formula:
C6H6O2S
Chemical Name:
2-Thiopheneacetic acid
Synonyms:
2-Thiopheneacetic acid;2-Thienylacetic acid;2-(2-Thienyl)acetic acid;Thiophen-2-ylacetic acid;2-Thienylethanoic acid;2-(Thiophen-2-yl)acetic acid;2-(Thien-2-yl)acetic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate.

2-Thiopheneacetic acid Basic Attributes

Molecular Weight：

142.172

Exact Mass：

142.18

EC Number：

217-639-8

DSSTox ID：

DTXSID5062059

HScode：

2934999090

Characteristics

PSA：

65.5

XLogP3：

Appearance：

white to light yellow crystal powder

Density：

1.3±0.1 g/cm3

Melting Point：

270 °C

Boiling Point：

269.2°C at 760 mmHg

Flash Point：

116.6±20.4 °C

Refractive Index：

1.587

Storage Conditions：

Store in a cool, dry place. Keep container closed when not in use.

Vapor Pressure：

0.00363mmHg at 25°C

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

3261

wgk germany：

hazard class code：

safety instructions：

S26-S36/37/39-S45-S24/25

Marks：

Xi:Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (94.29%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 70 companies from 9 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

2-thienylacetic acid

2-Thiopheneacetic acid Use and Manufacturing

Methods of Manufacturing

78.1 1 g of ethyl thiophene-2-acetate was dissolved in 4 mL of ethanol, added with 8 ml of 4N NaOH aqueous solution, and agitated at room temperature for 1 hour. An aqueous solution of 150 g of 30percent sodium hydroxide was heated to reflux, Then, 113 g of 2-thiophene acetonitrile was slowly added dropwise, And then reflux reaction 5 hours (the reaction process a large number of ammonia gas generated).After the reaction is complete, Cooling to 20-30 , The impurities were then extracted three times with 200 mL of ethyl acetate.After extraction, Cooling to 10-20 , Add 30percent hydrochloric acid to adjust the pH value to 1-2, 200 g of dichloromethane was added twice.The combined methylene chloride layer was charged with 5 g of activated carbon, Stirring for 20-30 minutes, After filtering, The filtrate was concentrated to a paste, 300 mL of n-hexane was added, Cooling to 0-5 , Crystallization for 3 hours, filter, Dried to give 121.8 g of 2-thiopheneacetic acid, Yield 93.4percent. HPLC area normalized content of 99.4percent.In the reactor were added 2-thiophene ethanol 10g, TEMPO 0.4g, acetonitrile, 200mL, pH = phosphate buffer 100mL (0.6mol.L 6.5 ofThe 10M2-chlorothiophene and 10M metal magnesium reagent format preparation, cooled to room temperature, Add 1000ml of anhydrous tetrahydrofuran, mix well, Slowly add 10M (the material optional range of 8-10M) nitroethylene, The reaction was refluxed for 3 hours (depending on the different substituted thiophene anion derivative, The reaction time is 3-12 hours, such as:The reaction time for the substitution of electron groups on the ring is 3-8 hours, The ring has a substitution of electron-withdrawing groups when the reaction time is 8-12 hours), the solvent was removed under reduced pressure stand-by.The above product was dissolved in 3000 ml of DMSO, 10M acetic acid was added dropwise and reacted at 120 ° C for 5 hours, Recrystallization gave 1231 g of product.Or the product was added 1MPd / C or Raney Ni, 10M of hydrogen was introduced in an autoclave, at120 ° C for 12 hours, filtered, extracted, and distilled under reduced pressure to obtain the product 1009g.

Manufacturing Info：

2-Thiopheneacetic acid: ACTIVE

Computed Properties

Molecular Weight:142.18
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:142.00885060
Monoisotopic Mass:142.00885060
Topological Polar Surface Area:65.5
Heavy Atom Count:9
Complexity:114
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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