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9-[1,1'-Biphenyl-4-yl]-3-bromo-9H-carbazole structure
9-[1,1'-Biphenyl-4-yl]-3-bromo-9H-carbazole structure

9-[1,1'-Biphenyl-4-yl]-3-bromo-9H-carbazole

Iupac Name:3-bromo-9-(4-phenylphenyl)carbazole
CAS No.: 894791-46-9
Molecular Weight:398.303
Modify Date.: 2022-11-22 16:05
Introduction:

3.1 g (lOmmol) of 9-(4-biphenylyl)carbazole was dissolved in 100 mL of EPO Step 2: Synthesis of 9-(biphenyl-4-yl)-3-bromo-9H-carbazole][0588] A synthetic scheme of 9-(biphenyl-4-yl)-3-bromo-9H-carbazole in Step 2 is shown in the following (N-2).[0589] To a flask including 3-bromo-9H-carbazole and 4-iodo-1, 1′-biphenyl, 0.03 eq. of tris(dibenzilideneacetone)dipalladium(0) (PdB aniline (10mmol, 1 . 69g), 3, 6-dibromo-9-phenyl carbazole (11mmol, 4 . 41g) by adding 100 ml three-neck bottle, cuprous iodide is added under nitrogen (3mmol, 0 . 57g), potassium carbonate (30mmol, 4 . 15g), O-phenan throline (3mmol, 0 . 54g), 50mLN, N dimethyl formamide solution, 155 °C sleepovers reaction. After the reaction, water washing, extraction, drying of the organic layer, the solvent after evaporation to dryness, to obtain the product C-1 silica gel chromatography (2.44g, y = 50percent),

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1. Names and Identifiers
1.1 Name
9-[1,1'-Biphenyl-4-yl]-3-bromo-9H-carbazole
1.2 Synonyms

3-Bromo-9-(4-biphenylyl)carbazole 3-bromo-9-(biphenyl-4-yl)-9H-carbazole 4-BBPC 9-(4-Biphenylyl)-3-bromocarbazole 9-Biphenyl-3-yl-3-broMo-9H-carbazole 9H-Carbazole,9-[1,1'-biphenyl]-4-yl-3-bromo -Biphenyl-4-yl]-3-bromo-9H-carbazole

1.3 CAS No.
894791-46-9
1.4 CID
53401105
1.5 Molecular Formula
C24H16BrN (isomer)
1.6 Inchi
InChI=1S/C24H16BrN/c25-19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17/h1-16H
1.7 InChkey
MOCNGNGLTRMQQH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)Br)C5=CC=CC=C53
1.9 Isomers Smiles
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)Br)C5=CC=CC=C53
2. Properties
3.1 Density
1.32
3.1 Melting point
153.0 to 157.0 deg-C
3.1 Boiling point
552.0±42.0 °C(Predicted)
3.1 Refractive index
1.670
3.1 Flash Point
287.6±27.9 °C
3.1 PSA
4.93000
3.1 logP
7.21320
3.1 Appearance
White to Light yellow powder to crystal
3.2 Chemical Properties
White crystalline powder 9-[1,1'-Biphenyl-4-yl]-3-bromo-9H-carbazoleSupplier
3. Safety and Handling
4.1 Hazard Declaration
H315
4.1 Caution Statement
P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Precursor and Product
7. Computational chemical data
  • Molecular Weight: 398.303g/mol
  • Molecular Formula: C24H16BrN
  • Compound Is Canonicalized: True
  • XLogP3-AA: 7.3
  • Exact Mass: 397.04661
  • Monoisotopic Mass: 397.04661
  • Complexity: 465
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 4.9
  • Heavy Atom Count: 26
  • 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: AAADceB6AAAAEAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB/AAAHABAAAABrAiBHgAwwPMMEACgAyRiRACCgCAhAiQImCAwZLgIIOLAkZGEIAhggADIyhcQgMAOiAAgEAACAAAQAEAgAAQAAAAAAAAAAA==
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