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5-Bromoindole structure
5-Bromoindole structure

5-Bromoindole

Iupac Name:5-bromo-1H-indole
CAS No.:10075-50-0
Molecular Weight:196.04394
Introduction: A potential inhibitor of GSK-3
1. Names and Identifiers
1.1 Name
5-Bromoindole
1.2 Synonyms

5-BI 5-Bromide indole 5-Bromindole 5-BROMO-1H-INDOLE 5-Bromoindole99% 5-bromonindole Bromoindole-99%

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=1/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
1.8 InChkey
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. 3D Conformer
3. Properties
3.1 Density
1.66
3.2 Melting Point
89-92℃
3.3 Boiling Point
316.9°Cat760mmHg
3.4 Vapour
0.000738mmHg at 25°C
3.5 Refractive Index
1.711
3.6 Flash Point
110 C
3.7 Appearance
white to beige crystalline powder
3.8 Chemical Properties
white to light brown powder or chunks
3.9 Color/Form
Pale-yellow to Yellow-brown Solid
3.10 Solubility
126mg/l (calculated)
3.11 Stability
Stable under normal temperatures and pressures.
3.12 StorageTemp
-20°C
4. Use and Manufacturing
4.1 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
4.2 Usage
A potential inhibitor of GSK-3
5. Safety and Handling
5.1 Hazard Codes
Xi
5.2 Risk Statements
R36/37/38
5.3 Safety Statements
S24/25
5.4 Transport
25kgs
6. 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

10. Computational chemical data
  • Molecular Weight:196.04394g/mol
  • Molecular Formula:C8H6BrN
  • XLogP3-AA:3
  • Exact Mass:194.968362
  • Monoisotopic Mass:194.968362
  • 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
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