3D Mol Similar

6-Methylindole

Iupac Name：6-methyl-1H-indole

CAS No.: 3420-02-8

Molecular Weight：131.178

Modify Date.: 2022-11-29 11:35

Introduction:

clear yellow to light brown liquid after melting

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1. Names and Identifiers

1.1 Name: 6-Methylindole
1.2 Synonyms: 6-Methyindole 6-METHYL-1H-INDOLE 6-METHYLINDOLE 6-Metlylindole AKOS JY2082811 Indole, 6-methyl-

1.3 CAS No.: 3420-02-8

1.4 CID: 137928

1.5 Molecular Formula: C9H9N (isomer)

1.6 Inchi: InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3

1.7 InChkey: ONYNOPPOVKYGRS-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC2=C(C=C1)C=CN2

1.9 Isomers Smiles: CC1=CC2=C(C=C1)C=CN2

2. Properties

2.1 Density: 1.059

2.1 Melting point: 29-32°C

2.1 Boiling point: 112℃ (5 mmHg)

2.1 Refractive index: 1.606-1.608

2.1 Flash Point: 109.6°C

2.1 Precise Quality: 131.07300

2.1 PSA: 15.79000

2.1 logP: 2.47630

2.1 Appearance: clear yellow to light brown liquid after melting

2.2 Storage: Light Sensitive. Ambient temperatures.

2.3 Chemical Properties: clear yellow to light brown liquid after melting

2.4 Color/Form: Clear yellow to light brown

2.5 pKa: 17.36±0.30(Predicted)

2.6 Water Solubility: Insoluble in water.

2.7 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 27 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: UN 3334 9

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Sensitive: Light Sensitive

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

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

3420-02-8Total: 5 Synthesis Route

76653-02-6

3420-02-8 108 Suppliers

86911-82-2 15 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 103, # 6 p. 1525 - 1533
Yield: ~89%

75934-37-1

3420-02-8 108 Suppliers

16096-32-5 142 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 46, p. 778 - 782
Yield: null

54664-51-6

3420-02-8 108 Suppliers

54664-54-9

622-97-9 24 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 103, # 6 p. 1525 - 1533
Yield: ~9%

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8. Other Information

8.0 Usage: It is a reactant for preparation of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators, reactant for preparation of indole linked triazole derivatives as antifungal agents, reactant for preparation of N-β-D-xylosyl-indole derivatives as SGLT2 inhibitors for management of hyperglycemia in diabetes, reactant for preparation of aminoguanidine derivatives of arylsulfonylacylindoles as antifungal agents, reactant for preparation of indolylindazoles and indolylpyrazolopyridines as interleukin-2 inducible T cell kinase inhibitors, reactant for preparation of arylsulfonylacetylindoles as anti-HIV-1 agents. 6-Methylindole was used in the synthesis of benz[c,d]indol-3(1H)-one derivatives.

9. Computational chemical data

Molecular Weight: 131.178g/mol
Molecular Formula: C₉H₉N
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 131.073499291
Monoisotopic Mass: 131.073499291
Complexity: 122
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: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAQAAAADAjBHgQ+wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

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