2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene structure

3D Mol Similar

2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene

: Iupac Name：5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole; CAS No.: 7128-64-5; Molecular Weight：430.56; Modify Date.: 2022-10-31 04:27; Introduction:
2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene, with the chemical formula C26H26N2O2S and CAS registry number 7128-64-5, is a compound known for its applications in the field of fluorescent whitening agents. This compound, also referred to as BBOT, is characterized by its benzoxazole and thiophene functional groups. It is commonly used as a fluorescent brightener in various industries, including textiles, plastics, and paper. BBOT absorbs ultraviolet light and emits blue light, thereby enhancing the whiteness and brightness of materials. Its tert-butyl substituents provide steric hindrance, improving its thermal stability and resistance to migration. Overall, 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene is a versatile compound that plays a crucial role in enhancing the visual appeal of various products.
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1. Names and Identifiers

: 1.1 Name; 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene; 1.2 Synonyms; 2,2'-(2,5-Thienediyl)bis[5-(2-methyl-2-propanyl)-1,3-benzoxazole] 2,2'-(2,5-Thiophenediyl)bis[5-tert-butylbenzoxazole] 2,2'-thiene-2,5-diylbis(5-tert-butyl-1,3-benzoxazole) 2,4-DICHLORO-5-BROMOPYRIMIDINE,COLOURLESS OIL 2,5 BIS (5-TERT-BUTYL-2-BENZOXAZOLYL) THIOPHENE 2,5-bis-(5-tert-Butyl-2-benzoxazolyl)thiophene 2,5-bis(5-tert-butylbenzo[d]oxazol-2-yl)thiophene 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene B-184 BBOT bbot150 Benzoxazole, 2,2'-(2,5-thienediyl)bis[5-(1,1-dimethylethyl)- Benzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)- Benzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-tert-butyl- EINECS 230-426-4 EUTEX OB-RC FBA 184 Fluorescent Brightener 184 MFCD00005774 OptiblancPL UVITEX UVITEX 2B Uvitex OB; View all

1.3 CAS No.: 7128-64-5

1.4 CID: 292429

1.5 EINECS(EC#): 230-426-4

1.6 Molecular Formula: C26H26N2O2S (isomer)

1.7 Inchi: InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3

1.8 InChIkey: AIXZBGVLNVRQSS-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C

1.10 Isomers Smiles: CC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C

2. Properties

2.1 Density: 1.26

2.1 Melting point: 199-201 °C(lit.)

2.1 Boiling point: 531.2 °C at 760 mmHg

2.1 Refractive index: 1.6360 (estimate)

2.1 Flash Point: >350°C

2.1 Precise Quality: 430.17100

2.1 PSA: 80.30000

2.1 logP: 7.95950

2.1 Solubility: toluene: soluble50mg/mL

2.2 Λmax: 373nm(EtOH)(lit.)

2.3 Appearance: Bright Yellow powder

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: light yellow-green crystals

2.6 Color/Form: Powder

2.7 pKa: 3.03±0.10(Predicted)

2.8 Water Solubility: toluene: soluble50mg/mL

2.9 Stability: Stable. Incompatible with strong oxidizing agents.

2.10 StorageTemp: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Usage: Optical brightener additive in polymers, fibers, films, inks, laquers, and paints. In liquid scintillators.

4. Safety and Handling

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 24/25

4.1 RIDADR: 25kgs

4.1 Safety Profile: Low toxicity by ingestion. Whenheated to decomposition it emits toxic vapors of NOx andSOx. 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene Preparation Products And Raw materials Raw materials

4.2 WGK Germany: 1

4.2 RTECS: DM4888332

4.2 Report: Reported in EPA TSCA Inventory.

4.3 Safety: Safety Information of 2,5-Bis(5-tert-butylbenzoxazol-2-yl)thiophene (CAS NO. 7128-64-5):
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 24/25
S24/25: Avoid contact with skin and eyes
WGK Germany: 1
RTECS: DM4888332
Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of NO_x and SO_x.

4.4 Specification: ? 2,5-Bis(5-tert-butylbenzoxazol-2-yl)thiophene?with cas registry number of 7128-64-5 is also called?2,2'-(2,5-Thiophenediyl)bis(5-tert-butylbenzoxazole) ; BBOT ; BBOT 150 ; Benzoxazole, 2,2'-(2,5-thiophenediyl)bis(5-tert-butyl- ; NSC 158163 ; Uvitex OB ; 2,5-Thiophenediylbis(5-tert-butyl-1,3-benzoxazole) ; Benzoxazole, 2,2'-(2,5-thiophenediyl)bis(5-(1,1-dimethylethyl)- . It is used in thermoplastic plastics.

4.5 Toxicity

???

orl-rat LD50:>10?g/kg

???

MVCRB3 ?? Fluorescent Whitening Agents, Proceedings of A Symposium. 2 (1973),193.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

7128-64-5Total: 2 Synthesis Route

3857-36-1 4 Suppliers

7128-64-5 244 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 63, # 2 p. 413 - 419
Yield: null

4282-31-9 130 Suppliers

7128-64-5 244 Suppliers

Literatures:
Helvetica Chimica Acta, , vol. 63, # 2 p. 413 - 419
Yield: null

8. Precursor and Product

precursor:

3857-36-1

4282-31-9

9. Other Information

9.0 Usage: 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene is used as an optical brightener which converts UV light into visible light. It is also used as a fluorescent brightener for thermoplastic resins of polyvinyl chloride, acrylic resin, polyester fiber, paint, coating and printing ink. It is also useful in detecting the presence of thin-film electrical contact lubricants.

10. Computational chemical data

Molecular Weight: 430.56g/mol
Molecular Formula: C₂₆H₂₆N₂O₂S
Compound Is Canonicalized: True
XLogP3-AA: 8
Exact Mass: 430.17149925
Monoisotopic Mass: 430.17149925
Complexity: 590
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 80.3
Heavy Atom Count: 31
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAFgB/gAAHgQAAAAADgyB3gAyx7IIFEisA6VyVASDiKAvajBImDm3bNgOJrLktbuPOSjkxBH46YeYyNAPoAAAQAAAEABAAACAAAAgAAAAAAAAAA==

11. Question & Answer

How to Synthesize 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene? May 29 2024
2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene, also known as fluorescent whitening agent 0B, has a molecular formula of C26H26N202S and appears as a yellow-green powder. It can be used as a blending m..
What are the Applications and Toxicity of 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene? Feb 28 2024
General Description 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene is utilized in LDPE films and optical brighteners to enhance their light stability and fluorescence intensity. It is also used in the ..
What are the properties, applications, and safety precautions of 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene? Nov 01 2023
General Description 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene is a yellow-green powder with limited solubility in water but dissolves well in various organic solvents. It is commonly used as a flu..
What is 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene and how is it used? Jul 23 2022
2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene, also known as 4,4'-bis(benzoxazol-2-yl)stilbene, is a type of fluorescent whitening agent belonging to the oxazole class. It is widely used in the plasti..