5-Chloroindole
- Iupac Name：5-chloro-1H-indole
- CAS No.: 17422-32-1
- Molecular Weight：151.593
- Modify Date.: 2022-11-24 07:13
- Introduction: 5-Chloroindole is a halo-substituted indole used in the preparation of neurologically active compounds such as atypical antipsychotic agents. 5-Chloroindole has been shown to depress serotonin levels in the brainstem and telencephalon.
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1. Names and Identifiers
- 1.1 Name
- 5-Chloroindole
- 1.2 Synonyms
1H-Indole, 5-chloro- 1H-Indole,5-chloro- 5-CHLORO-1H-INDOLE 5-chloro-1H-indole(SALTDATA: FREE) 5-Chloroindole in stock Factory 5-CHLOROINDOLE(5ClI) Indole, 5-chloro- NSC 89562
- 1.3 CAS No.
- 17422-32-1
- 1.4 CID
- 87110
- 1.5 EINECS(EC#)
- 241-448-9
- 1.6 Molecular Formula
- C8H6ClN (isomer)
- 1.7 Inchi
- InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
- 1.8 InChkey
- MYTGFBZJLDLWQG-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC2=C(C=CN2)C=C1Cl
- 1.10 Isomers Smiles
- C1=CC2=C(C=CN2)C=C1Cl
2. Properties
- 2.1 Density
- 1.331
- 2.1 Melting point
- 69-71℃
- 2.1 Boiling point
- 130 °C / 0.4mmHg
- 2.1 Refractive index
- 1.688
- 2.1 Flash Point
- 158.9°C
- 2.1 Precise Quality
- 151.01900
- 2.1 PSA
- 15.79000
- 2.1 logP
- 2.82130
- 2.1 Solubility
- Soluble in alcohol.
- 2.2 Appearance
- White to slightly grayish-green Crystalline Powder
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- White to slightly greyish-green crystalline powder
- 2.5 Color/Form
- Yellow to Brown Solid
- 2.6 pKa
- 16.09±0.30(Predicted)
- 2.7 Water Solubility
- Soluble in alcohol.
- 2.8 Stability
- Stable under normal temperatures and pressures.
- 2.9 StorageTemp
- 2-8°C
3. Use and Manufacturing
- 3.1 Purification Methods
- It is distilled at high vacuum and recrystallises from pet ether (b 40-60o) or (b 80-100o) as glistening plates. The picrate has m 147o (146.5-147.5o)(from *C6H6). [Rydon & Tweddle J Chem Soc 3499 1955, Sugasawa J Org Chem 44 578 1979, Beilstein 20/4 V 34.] 5-Chloroindole Preparation Products And Raw materials Raw materials
- 3.2 Usage
- 5-Chloroindole is a halo-substituted indole used in the preparation of neurologically active compounds such as atypical antipsychotic agents. 5-Chloroindole has been shown to depress serotonin levels in the brainstem and telencephalon.
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S22;S24/25
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H302
- 4.1 RIDADR
- 2811
- 4.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
- 4.1 WGK Germany
- 3
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
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 | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
17422-32-1Total: 31 Synthesis Route
9. Other Information
- 9.0 BRN
- 2651
- 9.1 Chemical Properties
- White to slightly greyish-green crystalline powder
- 9.2 Uses
- 5-Chloroindole is a halo-substituted indole used in the preparation of neurologically active compounds such as atypical antipsychotic agents. 5-Chloroindole has been shown to depress serotonin levels in the brainstem and telencephalon.
- 9.3 Purification Methods
- It is distilled at high vacuum and recrystallises from pet ether (b 40-60o) or (b 80-100o) as glistening plates. The picrate has m 147o (146.5-147.5o)(from *C6H6). [Rydon & Tweddle J Chem Soc 3499 1955, Sugasawa J Org Chem 44 578 1979, Beilstein 20/4 V 34.]
- 9.4 Mesh Entry Terms
- 5-chloroindole
- 9.5 Usage
- 5-Chloroindole has been used in the synthesis of 5-chloro-3-indole-N,N- dimethylglyoxalamide and 5-chloro-N,N-dimethyltryptamine. It may be used in the synthesis of dyestuffs in the presence of biocatalysts. 5-Chloroindole can be synthesized by using 3-chlorobenzaldehyde as starting reagent
10. Computational chemical data
- Molecular Weight: 151.593g/mol
- Molecular Formula: C8H6ClN
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 151.0188769
- Monoisotopic Mass: 151.0188769
- 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: AAADcYByAAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAIQAAAADArBHiQ8wPLJkACgAzRnRACCgCAxByAI2aA4ZpgIIOLBk5GEIAhgkADIyAcQgIAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==
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