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Home> Encyclopedia >Agrochemical Intermediates>Pharmaceutical Intermediates>Organic Intermediate
6-Methylindole structure
6-Methylindole structure

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

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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