9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

Iupac Name：9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

Molecular Weight：657.594

Modify Date.: 2022-11-25 06:21

Introduction: suzuki reaction 9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazoleSupplier View more+

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1. Names and Identifiers

1.1 Name: 9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
1.2 Synonyms: 2,7-bis (4,4-5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-9-Heptadecanylcarbazole 9-(1-Octylnonyl)carbazole-2,7-bis(boronic acid pinacol ester) 9-(9-Heptadecanyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole 9-(9-Heptadecanyl)-2,7-bis(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)carbazole 9-(9-Heptadecanyl)-9H-carbazole-2,7-diboronic acid bis(pinacol) ester 9H-Carbazole, 9-(1-octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- 9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole 9-Heptadecanyl2,7-Bis(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)- 9H-carbazole CZ89-2B TMOHC

1.3 CAS No.: 958261-51-3

1.4 CID: 51341870

1.5 Molecular Formula: C41H65B2NO4 (isomer)

1.6 Inchi: InChI=1S/C41H65B2NO4/c1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43/h25-30,33H,11-24H2,1-10H3

1.7 InChkey: XMKFCPVHTTWWCK-UHFFFAOYSA-N

1.8 Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3C(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C

1.9 Isomers Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(N3C(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C

2. Properties

2.1 Density: 1.01

2.1 Melting point: 128-130 °C

2.1 Boiling point: 695.7±48.0 °C(Predicted)

2.1 Refractive index: 1.524

2.1 Flash Point: 374.5±29.6 °C

2.1 Precise Quality: 657.51000

2.1 PSA: 41.85000

2.1 logP: 10.43520

2.1 Appearance: White to Almost white powder to crystal

2.2 StorageTemp: Inert atmosphere,2-8°C

3. Use and Manufacturing

3.1 Usage: suzuki reaction 9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazoleSupplier

4. Safety and Handling

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. Synthesis Route

958261-51-3Total: 4 Synthesis Route

624-08-8 12 Suppliers

958261-51-3 33 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 134, # 46 p. 19035 - 19042
Yield: null

17049-49-9 28 Suppliers

958261-51-3 33 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 134, # 46 p. 19035 - 19042
Yield: null

955964-73-5 18 Suppliers

73183-34-3 355 Suppliers

958261-51-3 33 Suppliers

Literatures:
Macromolecules, , vol. 43, # 22 p. 9376 - 9383
Yield: ~86%

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7. Precursor and Product

precursor:

17049-49-9

624-08-8

61676-62-8

73183-34-3

955964-73-5

8. Other Information

8.0 Description: Carbazole derivatives are widely used for OFETs, OLED, PLED. 9-(heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is one of the popular intermediates used for the synthesis of either small molecules or polymers (that are made into devices for display technology or photovoltaic solar cells).

8.1 Uses: This material is used in the formation of low band gap semiconducting materials for low cost plastic solar cells

9. Computational chemical data

Molecular Weight: 657.594g/mol
Molecular Formula: C₄₁H₆₅B₂NO₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 657.5099699
Monoisotopic Mass: 657.5099699
Complexity: 895
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 41.8
Heavy Atom Count: 48
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: AAADcfN+OAAAAAAAAAAAAAAAAAAAAWJEgAAwYAAAAAAAAFgB/AAoHgAAAAAADGzBngQywPMMEACgAyRiRACCgCAhAiAI2CA4ZJgJIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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Dayang Chem (Hangzhou) Co., Ltd. Diamond member

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9-(1-Octylnonyl)carbazole-2,7-bis(boronic acid pinacol ester)

Purity:99%Packing: 200kg/bag FOB
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Time: 2023/04/23

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9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

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9-(1-Octylnonyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

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11. Realated Product Infomation

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1093292-01-3 Poly[N-(1-octylnonyl)-9H-carbazole-2,7-diyl]

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