Name: 3-Thiophenemalonic acid
SKU: 21080-92-2

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Basic Information

Molecular Structure:
CAS No.:	21080-92-2
Name:	3-Thiophenemalonic acid
Article Data:	4

Formula:	C₇H₆O₄S
Molecular Weight:	186.188
Synonyms:	3-Thiophenemalonicacid (8CI);Propanedioic acid, 3-thienyl- (9CI);2-(3-Thienyl)malonic acid;3-Thienylmalonic acid;3-Thiophenemalonic Acid;3-Thienylmalonic acid;Thiophene-3-malonic acid;
EINECS:	244-198-9
Density:	1.574 g/cm³
Melting Point:	139 °C (dec.)(lit.)
Boiling Point:	396.775 °C at 760 mmHg
Flash Point:	193.763 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	102.84000
LogP:	1.00090

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Specification

The Propanedioic acid, 2-(3-thienyl)-, with the CAS registry number 21080-92-2, is also known as Thiophene-3-malonic acid. It belongs to the product categories of Pharmaceutical material and intermeidates; Sulphur Derivatives; Thiophene & Benzothiophene; Organic acids; Functional Materials; Reagents for Conducting Polymer Research; Thiophene Derivatives (for Conduting Polymer Research). Its EINECS number is 244-198-9. This chemical's molecular formula is C₇H₆O₄S and molecular weight is 138.92. What's more, its systematic name is 3-Thienylmalonic acid. It is used as a pharmaceutical intermediate.

Physical properties of Propanedioic acid, 2-(3-thienyl)- are: (1)ACD/LogP: 1.112; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.02; (4)ACD/LogD (pH 7.4): -3.60; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 102.84 Å²; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 41.951 cm³; (15)Molar Volume: 118.237 cm³; (16)Polarizability: 16.631×10^-24cm³; (17)Surface Tension: 75.97 dyne/cm; (18)Density: 1.575 g/cm³; (19)Flash Point: 193.763 °C; (20)Enthalpy of Vaporization: 68.246 kJ/mol; (21)Boiling Point: 396.775 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of Propanedioic acid, 2-(3-thienyl)-: it can be used to produce 2-thiophen-3-yl-malonic acid bis-(2,4,6-trichloro-phenyl) ester at the temperature of 90 °C. It will need reagent phosphorus oxychloride with the reaction time of 1 hour. The yield is about 90%.

Propanedioic acid, 2-(3-thienyl)- can be used to produce 2-thiophen-3-yl-malonic acid bis-(2,4,6-trichloro-phenyl) ester at the temperature of 90 °C

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C(=O)O)c1ccsc1
(2)Std. InChI: InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
(3)Std. InChIKey: GCOOGCQWQFRJEK-UHFFFAOYSA-N