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2,5-Dichlorothiophene-3-carboxylic acid

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Name

2,5-Dichlorothiophene-3-carboxylic acid

EINECS N/A
CAS No. 36157-41-2 Density 1.708 g/cm3
PSA 65.54000 LogP 2.75310
Solubility N/A Melting Point 147-151 °C(lit.)
Formula C5H2Cl2O2S Boiling Point 296.6 °C at 760 mmHg
Molecular Weight 197.042 Flash Point 133.2 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 36157-41-2 (2,5-DICHLOROTHIOPHENE-3-CARBOXYLIC ACID) Hazard Symbols HarmfulXn
Synonyms

NSC 14775;

Article Data 7

2,5-Dichlorothiophene-3-carboxylic acid Synthetic route

3172-52-9

2,5-diclorothiophene

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With palladium diacetate; sodium persulfate In acetic acid at 70 - 80℃; for 7h;1.6%
61200-60-0

2,5-dichlorothiophene-4-carboxaldehyde

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With silver(l) oxide
36157-42-3

2-chlorothiophene-4-carboxylic acid

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With chlorine; acetic acid
53935-71-0

2-chlorothiophene-3-carboxylic acid

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With chlorine; acetic acid
36157-40-1

3-acetyl-2,5-dichlorothiophene

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With sodium hypochlorite
With sodium hypochlorite In water at 55℃;
88-13-1

3-Thiophene carboxylic acid

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With chlorine; acetic acid
Multi-step reaction with 2 steps
1: acetic acid; chlorine
2: acetic acid; chlorine
View Scheme
5751-80-4

thiophene-3-carboxylic acid ethyl ester

130562-95-7

ethyl 2,5-dichlorothiophene-3-carboxylate

sodium thiosulfate

36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

Conditions
ConditionsYield
With sodium hydroxide; sulfuryl dichloride In tetrahydrofuran; ethanol; acetonitrile
36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

57248-14-3

2,5-dichlorothiophene-3-carbonyl chloride

Conditions
ConditionsYield
With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 2.5h;100%
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide at 20℃; for 2.5h;100%
With thionyl chloride In chloroform for 2h; Heating;
With thionyl chloride In benzene for 6h; Reflux;
With thionyl chloride at 60℃; for 1h;
36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

106-47-8

4-chloro-aniline

2,5-dichloro-N-(4-chlorophenyl)thiophene-3-carboxamide

Conditions
ConditionsYield
Stage #1: 2,5-dichlorothiophene-3-carboxylic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.0333333h;
Stage #2: 4-chloro-aniline In N,N-dimethyl-formamide at 20℃;
95%
36157-41-2

2,5-dichlorothiophene-3-carboxylic acid

371-40-4

4-fluoroaniline

2,5-dichloro-N-(4-fluorophenyl)thiophene-3-carboxamide

Conditions
ConditionsYield
Stage #1: 2,5-dichlorothiophene-3-carboxylic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.0333333h;
Stage #2: 4-fluoroaniline In N,N-dimethyl-formamide at 20℃;
91%

2,5-Dichlorothiophene-3-carboxylic acid Specification

The 3-Thiophenecarboxylicacid, 2,5-dichloro-, with the CAS registry number 36157-41-2, has the systematic name and IUPAC name of 2,5-dichlorothiophene-3-carboxylic acid. It belongs to the following product categories: Halogenated Heterocycles; Heterocyclic Building Blocks; Thiophenes; ThiophenesBuilding Blocks. And the molecular formula of the chemical is C5H2Cl2O2S.

The characteristics of 3-Thiophenecarboxylicacid, 2,5-dichloro- are as followings: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/LogD (pH 7.4):  ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 41.35 cm3; (15)Molar Volume: 115.3 cm3; (16)Polarizability: 16.39×10-24cm3; (17)Surface Tension: 62.4 dyne/cm; (18)Density: 1.708 g/cm3; (19)Flash Point: 133.2 °C; (20)Enthalpy of Vaporization: 56.64 kJ/mol; (21)Boiling Point: 296.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000641 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It is harmful if swallowed, and irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1sc(Cl)c(C(=O)O)c1
(2)InChI: InChI=1/C5H2Cl2O2S/c6-3-1-2(5(8)9)4(7)10-3/h1H,(H,8,9)
(3)InChIKey: FBUUZRITKBLZJX-UHFFFAOYAX

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