3D Mol Similar

5-Bromoindole

: Iupac Name：5-bromo-1H-indole; CAS No.: 10075-50-0; Molecular Weight：196.04394; Modify Date.: 2022-11-06 03:20; Introduction:
5-Bromoindole, with the chemical formula C8H6BrN and CAS registry number 10075-50-0, is a compound known for its applications in various fields. This white to light yellow crystalline powder is characterized by its bromine and indole functional groups. It is commonly used as a building block in the synthesis of pharmaceuticals, agrochemicals, and organic materials. 5-Bromoindole is also used as a reagent in organic chemistry reactions, offering a versatile platform for the introduction of bromine and indole moieties into different molecules. It is important to note that the information provided here is based on the latest available data and may be subject to change as new research and discoveries are made.
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1. Names and Identifiers

: 1.1 Name; 5-Bromoindole; 1.2 Synonyms; 1H-Indole, 5-bromo- 5-BI 5-Br-indole 5-Bromide indole 5-Bromindole 5-BROMO INDOLE 5-BROMO-1H-INDOLE 5-broMo-2H-indole 5-bromo-indole 5-bromonindole 5-indolyl bromide Bromoindole EINECS 233-208-7 MFCD00005670; View all

1.3 CAS No.: 10075-50-0

1.4 CID: 24905

1.5 EINECS(EC#): 233-208-7

1.6 Molecular Formula: C8H6BrN (isomer)

1.7 Inchi: InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H

1.8 InChIkey: VXWVFZFZYXOBTA-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=CN2)C=C1Br

1.10 Isomers Smiles: C1=CC2=C(C=CN2)C=C1Br

2. Properties

2.1 Density: 1.66

2.1 Melting point: 89-92℃

2.1 Boiling point: 316.9°Cat760mmHg

2.1 Refractive index: 1.711

2.1 Flash Point: 110 C

2.1 Precise Quality: 194.96800

2.1 PSA: 15.79000

2.1 logP: 2.93040

2.1 Solubility: 126mg/l (calculated)

2.2 Appearance: White Crystalline Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: white to light brown powder or chunks

2.5 Color/Form: Pale-yellow to Yellow-brown Solid

2.6 pKa: 16.04±0.30(Predicted)

2.7 Water Solubility: 126mg/l (calculated)

2.8 Stability: Stable under normal temperatures and pressures.

2.9 StorageTemp: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C

3. Use and Manufacturing

3.1 Purification Methods: Purify it by steam distillation from a faintly alkaline solution. Cool the aqueous distillate, collect the solid, dry it in a vacuum desiccator over P2O5 and recrystallise it from aqueous EtOH (35% EtOH) or pet ether/Et2O. UV in MeOH has at 279, 287 and 296nm (log 3.70, 3.69 and 3.53). The picrate has m 137-138o(dec) (from max Et2O/pet ether). [UV: Thesing et al. Chem Ber 95 2205 1962, UV and NMR: Lallemand & Bernath Bull Soc Chim Fr 4091 1970, Beilstein 20/7 V 36.] 5-Bromoindole Preparation Products And Raw materials Preparation Products

3.2 Usage: A potential inhibitor of GSK-3

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: 25kgs

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. 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	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

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

10075-50-0Total: 30 Synthesis Route

877-03-2 72 Suppliers

10075-50-0 485 Suppliers

Literatures:
Yadav, Rammohan R.; Battini, Narsaiah; Mudududdla, Ramesh; Bharate, Jaideep B.; Muparappu, Nagaraju; Bharate, Sandip B.; Vishwakarma, Ram A. Tetrahedron Letters, 2012 , vol. 53, # 17 p. 2222 - 2225
Yield: ~65%

496-15-1 179 Suppliers

10075-50-0 485 Suppliers

Literatures:
Zhurnal Obshchei Khimii, , vol. 29, p. 2541,2550; engl. Ausg. S. 2504, 2511
Yield: null

120-72-9 341 Suppliers

10075-50-0 485 Suppliers

Literatures:
European Journal of Medicinal Chemistry, , vol. 46, # 1 p. 364 - 369
Yield: null

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8. Precursor and Product

precursor:

128373-13-7

112671-47-3

106-40-1

66416-72-6

1196980-99-0

118757-11-2

88131-63-9

26807-69-2

26807-68-1

96546-77-9

877-03-2

182344-70-3

105205-48-9

22190-33-6

7254-19-5

112671-53-1

120-72-9

10075-50-0

52414-98-9

88131-50-4

918529-91-6

496-15-1

4284-50-8

344439-21-0

105896-41-1

View all

product :

1670-81-1

774-14-1

6548-09-0

81387-89-5

6146-52-7

1196-69-6

5192-03-0

61-54-1

10075-52-2

81524-74-5

877-03-2

16066-91-4

830-96-6

1011-65-0

22190-33-6

74885-09-9

5794-88-7

4692-98-2

93261-60-0

87-48-9

1075-25-8

53330-94-2

17422-32-1

32685-23-7

10406-06-1

View all

9. Other Information

9.0 BRN: 112877

9.1 Chemical Properties: white to light brown powder or chunks

9.2 Uses: A potential inhibitor of GSK-3

9.3 Purification Methods: Purify it by steam distillation from a faintly alkaline solution. Cool the aqueous distillate, collect the solid, dry it in a vacuum desiccator over P2O5 and recrystallise it from aqueous EtOH (35% EtOH) or pet ether/Et2O. UV in MeOH has at 279, 287 and 296nm (log 3.70, 3.69 and 3.53). The picrate has m 137-138o(dec) (from max Et2O/pet ether). [UV: Thesing et al. Chem Ber 95 2205 1962, UV and NMR: Lallemand & Bernath Bull Soc Chim Fr 4091 1970, Beilstein 20/7 V 36.]

10. Computational chemical data

Molecular Weight: 196.04394g/mol
Molecular Formula: C₈H₆BrN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 194.96836
Monoisotopic Mass: 194.96836
Complexity: 126
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 15.8
Heavy Atom Count: 10
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: AAADcYByAAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHABQAAABrAjBHgQ8wPLJkACgAzRnRACCgCAxAiQI2aA4ZLgIIOLAkZGEIAhgkADIyhcQgIAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

11. Question & Answer

How is 5-Bromoindole prepared and used in organic synthesis and drug development? Jul 27 2024
5-Bromoindole is a halogenated indole compound with rich chemical reactivity. It can be prepared from 5-bromoindole through an oxidation reaction. 5-Bromoindole is mainly used as a raw material for th..
What are the key requirements for configuring the pharmaceutical environment for 5-Bromoindole? Mar 11 2024
5-Bromoindole is a commonly used compound with wide applications in the pharmaceutical field. When configuring the pharmaceutical environment for 5-Bromoindole, there are some important requirements t..
What is 5-Bromoindole and its Applications? Apr 17 2023
5-Bromoindole, also known as 5-Bromoindole, is a white or off-white solid at room temperature and pressure. It has a distinct indole-like odor and is insoluble in water but soluble in common organic s..

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5-Bromoindole