3D Mol Similar

9H-Carbazole, 3,6-diiodo-

: Iupac Name：3,6-diiodo-9H-carbazole; CAS No.: 57103-02-3; Molecular Weight：418.99962; Modify Date.: 2022-11-08 16:31

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1. Names and Identifiers

: 1.1 Name; 9H-Carbazole, 3,6-diiodo-

2. Properties

2.1 Density: 2.326±0.06 g/cm3(Predicted)

2.1 Melting point: 205.0 to 209.0 °C

2.1 Boiling point: 498.3±25.0 °C(Predicted)

2.1 Refractive index: 1.875

2.1 Flash Point: 255.2±23.2 °C

2.1 PSA: 15.79000

2.1 logP: 4.53030

2.1 Solubility: Insuluble (8.8E-4 g/L) (25 oC),

2.2 Appearance: White to Light yellow to Light orange powder to crystal

2.3 pKa: 15.68±0.30(Predicted)

3. 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

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4. Synthesis Route

57103-02-3Total: 5 Synthesis Route

86-74-8 132 Suppliers

57103-02-3 43 Suppliers

Literatures:
Kumchoo, Trakool; Promarak, Vinich; Sudyoadsuk, Taweesak; Sukwattanasinitt, Mongkol; Rashatasakhon, Paitoon Chemistry - An Asian Journal, 2010 , vol. 5, # 10 p. 2162 - 2167
Yield: ~96%

86-74-8 132 Suppliers

57103-02-3 43 Suppliers

96853-45-1

Literatures:
Bonesi; Erra-Balsells Journal of Heterocyclic Chemistry, 2001 , vol. 38, # 1 p. 77 - 87
Yield: ~9%

86-74-8 132 Suppliers

16807-13-9 42 Suppliers

57103-02-3 43 Suppliers

Literatures:
Wu, Yubo; Guo, Huimin; James, Tony D.; Zhao, Jianzhang Journal of Organic Chemistry, 2011 , vol. 76, # 14 p. 5685 - 5695
Yield: ~70%

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5. Precursor and Product

precursor:

64-17-5

86-74-8

7553-56-2

64-19-7

product :

188740-71-8

197860-65-4

606129-89-9

551951-03-2

56525-79-2

62913-24-0

6. Computational chemical data

Molecular Weight: 418.99962g/mol
Molecular Formula: C₁₂H₇I₂N
Compound Is Canonicalized: True
XLogP3-AA: 4.7
Exact Mass: 418.86679
Monoisotopic Mass: 418.86679
Complexity: 222
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 15.8
Heavy Atom Count: 15
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: AAADcYByAAAAAwAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB/AAAHAAwAAAADAiDHgAwwPLJkACgAyRiRACCgCAhAiAImSAwZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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9H-Carbazole, 3,6-diiodo-