Name: (3,3'-Bithiophene)-5-carboxaldehyde
SKU: 137320-59-3

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Basic Information

Molecular Structure:
CAS No.:	137320-59-3
Name:	(3,3'-Bithiophene)-5-carboxaldehyde
Article Data:	2

Formula:	C₉H₆OS₂
Molecular Weight:	194.2733
Synonyms:	3,3'-Bithiophene-5-carbaldehyde;
Density:	1.337 g/cm³
Melting Point:	101-104 °C
Boiling Point:	283.026 °C at 760 mmHg
Flash Point:	124.97 °C
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26
PSA:	73.55000
LogP:	3.28910

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Specification

The (3,3'-Bithiophene)-5-carboxaldehyde has CAS registry number 137320-59-3. It belongs to the product category of Heterocyclic Compounds. This chemical's molecular formula is C₉H₆OS₂ and molecular weight is 194.2733. What's more, its systematic name is 3,3'-Bithiophene-5-carbaldehyde.

Physical properties about (3,3'-Bithiophene)-5-carboxaldehyde are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 71; (6)ACD/BCF (pH 7.4): 71; (7)ACD/KOC (pH 5.5): 733; (8)ACD/KOC (pH 7.4): 733; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 73.55 Å²; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 54.366 cm³; (15)Molar Volume: 145.343 cm³; (16)Polarizability: 21.552×10^-24 cm³; (17)Surface Tension: 52.918 dyne/cm; (18)Density: 1.337 g/cm³; (19)Flash Point: 124.97 °C; (20)Enthalpy of Vaporization: 52.192 kJ/mol; (21)Boiling Point: 283.026 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25 °C.

Preparation of (3,3'-Bithiophene)-5-carboxaldehyde: this chemical is prepared by reaction of 3-Bromo-thiophene with 4-Bromo-thiophene-2-carbaldehyde. The reaction types are Metallation//Condensation//Substitution. This reaction needs three steps. This reaction needs reagents n-BuLi, Bu₃SnCl and Pd(Ph₃P)₄. Meanwhile, it needs solvents Diethyl ether and Xylene. The reaction time is 30 minutes//2 hours//2 hours with reaction temperature of -78//-70 - 20//140 °C. The yield is about 65 %.

The (3,3'-Bithiophene)-5-carboxaldehyde can be obtained by 3-Bromo-thiophene and 4-Bromo-thiophene-2-carbaldehyde.

Uses of (3,3'-Bithiophene)-5-carboxaldehyde: it is used to produce other chemicals. For example, it is used to produce [3,3']Bithiophenyl-5-yl-methanol. The reaction type is Reduction. The reaction needs reagent NaBH₄ and solvent Ethanol. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 82 %.

(3,3'-Bithiophene)-5-carboxaldehyde can be used to produce [3,3']Bithiophenyl-5-yl-methanol.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful if swallowed and may cause damage to health. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc1cc(cs1)c2cscc2
(2) InChI: InChI=1/C9H6OS2/c10-4-9-3-8(6-12-9)7-1-2-11-5-7/h1-6H
(3) InChIKey: PIXDIVGXUUHIPV-UHFFFAOYAD