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4,4'-Stilbenedicarboxylic acid structure

4,4'-Stilbenedicarboxylic acid

CAS：100-31-2
MW:268.268
MF：C16H12O4

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 4,4'-Stilbenedicarboxylic acid

1.2 Synonyms: (E)-4,4'-(ethene-1,2-diyl)dibenzoic acid; (E)-stilbene-4,4'-dicarboxylic acid; 4 4'-STILBENEDICARBOXYLIC ACID; 4,4'' Silbene Dicarboxy; 4,4' SILBENE DICARBOXYLIC ACID; 4,4'' SILBENE DICARBOXYLIC ACID; 4,4 STILBENE DICARBOXYLIC ACID; 4,4‘-Stilbenedicarboxylic acid; 4,4’-Dicarboxystilbene H2SDC; 4,4'-(1,2-Ethenediyl)bisbenzoic acid; 4,4'-(E)-Ethene-1,2-diyldibenzoic acid; 4,4'-[(E)-1,2-Ethenediyl]dibenzoic acid; 4,4″-Stilbenedicarboxylic acid; 4,4'-dicarboxystilbene; 4,4'-DIPHENYLETHYLENEDICARBOXYLIC ACID; 4,4'-DIPHYLETHYLENE DICARBOXYLIC ACID; 4,4'-stibenedicarboxylic acid; 4,4-STILBENE DICARBOXYLIC ACID; 4,4-Stilbenedicarboxylic Acid; 4,4'-STILBENEDICARBOXYLICACID; 4,4'-STILBENEDICAROXYLIC ACID; 4,4-Stilbenedicaroxylic acid; 4,4'-STILBENEDICAROXYLICACID; 4,4'-Vinylenedibenzoic acid; 4-[(1E)-2-(4-carboxyphenyl)vinyl]benzoic acid; 4'4-STILBENEDICARBOXYLIC ACID; Benzoic acid, 4,4'- (1,2-ethenediyl)bis-; Benzoic acid, 4,4'-[(E)-1,2-ethenediyl]bis-; EINECS 202-838-4; MFCD00013994; STILBENE-4,4'-DICARBOXYLIC ACID; TIMTEC-BB SBB007944; trans-4,4″-stilbene dicarboxylic acid; trans-4,4″-stilbenedicarboxylic acid; TRANS-4,4'-STIBENE-4,4'-DICARBOXYLIC ACID; TRANS-4,4'-STILBENE-4,4'-DICARBOXYLIC ACID; trans-stilbene-4,4″-dicarboxylic acid;

1.3 CAS No.: 100-31-2

1.4 CID: 5374688

1.5 EINECS: 202-838-4

1.6 Molecular Formula: C16H12O4

1.7 Inchi: InChI=1S/C16H12O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H,17,18)(H,19,20)/b2-1+

1.8 InChkey: SBBQDUFLZGOASY-OWOJBTEDSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1C=CC2=CC=C(C=C2)C(=O)O)C(=O)O

1.10 Isomers Smiles: C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)C(=O)O)C(=O)O

2. Properties

2.1 Appearance: white powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Light brown crystalline powder 4,4'-Stilbenedicarboxylic acidSupplier

2.4 pKa: 3.96±0.10(Predicted)

2.5 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Description: 4,4'-Stilbenedicarboxylic acid (CAS 100-31-2) is a white crystalline powder that is commonly used in various applications. Its basic structure consists of two benzene rings connected by a carboxylic acid group. This compound is sparingly soluble in water, but it can dissolve in organic solvents such as ethanol and acetone. The physical properties of 4,4'-Stilbenedicarboxylic acid include a melting point of around 300°C and a boiling point of approximately 500°C. It is important to note that this chemical may undergo decomposition at high temperatures.

Applicable Fields
4,4'-Stilbenedicarboxylic acid has various applications in different fields:

1. Polymer Industry: In the polymer industry, this chemical is used as a monomer for the synthesis of high-performance polymers. It can be polymerized to form polyesters with desirable properties such as high thermal stability and mechanical strength.

2. Organic Synthesis: 4,4'-Stilbenedicarboxylic acid is also utilized in organic synthesis as a building block for the preparation of various compounds. It can undergo reactions such as esterification, amidation, and condensation to yield different derivatives.

Mechanism of Action
The mechanism of action of 4,4'-Stilbenedicarboxylic acid depends on its specific application:

1. Polymerization: In the polymer industry, this chemical undergoes polymerization reactions, where the carboxylic acid groups react with alcohol molecules to form ester linkages. This process leads to the formation of high-performance polymers with desired properties.

2. Organic Reactions: In organic synthesis, 4,4'-Stilbenedicarboxylic acid can participate in various reactions. For example, it can react with alcohols to form esters, with amines to form amides, or undergo condensation reactions to yield different derivatives.

Storage Conditions
Store in a cool, dry place.

4. Safety and Handling

4.1 Safety: Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37:Wear suitable gloves.

4.2 Specification: 4,4'-Stilbenedicarboxylic acid , with CAS number of 100-31-2, can be called benzoic acid, 4,4'-[(E)-1,2-ethenediyl]bis- ; Benzoic acid, 4,4'- (1,2-ethenediyl)bis- ; stilbene-4,4'-dicarboxylic acid .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

100-31-2Total: 10 Synthesis Route

99-94-5

99-94-5 265 Suppliers

100-31-2

100-31-2 53 Suppliers

99-94-5

99-94-5 265 Suppliers

100-31-2

100-31-2 53 Suppliers

117042-54-3

117042-54-3

8. Precursor and Product

precursor:

133005-88-6

133005-88-6

78-08-0

78-08-0

66888-67-3

66888-67-3

1075-49-6

1075-49-6

586-76-5

586-76-5

106-42-3

106-42-3

619-58-9

619-58-9

5216-37-5

5216-37-5

34541-73-6

34541-73-6

99-94-5

99-94-5

product:

36422-63-6

36422-63-6

34541-73-6

34541-73-6

9. Computed Properties

Molecular Weight：268.268g/mol
Molecular Formula：C₁₆H₁₂O₄
Compound Is Canonicalized：True
Exact Mass：3.2
XLogP3-AA：268.07355886
Monoisotopic Mass：268.07355886
Complexity：336
Rotatable Bond Count：4
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：74.6
Heavy Atom Count：：20
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：1
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

10.Other Information

Chemical Properties: Light brown crystalline powder

Uses: SDA can be used in the hydrothermal synthesis of three-dimensional (3D) metal-organic frameworks, which have potential usage in sensing, drug delivery, luminescence, and gas adsorption. It may also be used in energy storage applications such as supercapacitors and batteries.

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4,4'-Stilbenedicarboxylic acidCAS NO.: 100-31-2

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4,4'-Stilbenedicarboxylic acid

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12. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Properties

2.1 Appearance
2.2 Storage
2.3 Chemical Properties
2.4 pKa
2.5 StorageTemp

3. Use and Manufacturing

3.1 Description

4. Safety and Handling

4.1 Safety
4.2 Specification

6. NMR Spectrum

7. Synthesis Route

8. Precursor and Product

9. Computational chemical data

10. Other Information

11. Toltal 46 Suppliers

12. Realated Product Infomation

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