Basic information
- Standard SMILES
Cn1ccc2ccccc21- InChIKey
BLRHMMGNCXNXJL-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- 1-Methylindole
- IUPAC
- 1-methylindole
- English name
- 1-Methylindole
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
1-METHYLINDOLE1-Methyl-1H-indole603-76-9N-Methylindole1H-Indole, 1-methyl-Indole, 1-methyl-8H698ROJ5FDTXSID3060534NSC-212534RefChem:76397DTXCID5042792210-057-5
Show more names
N-Methyindole1-METHYLINDOLE (N-)1-methyl-1h-indolCgHgNNSC 2125341-METHYLINDOLL-Methylindole
methylindole1-Methyl-1H-indole-2-D1-Methyl-1H-indole-4-D1-Methyl-1H-indole-5-D1-Methyl-1H-indole-6-D1-Methyl-1H-indole-7-DN-methyl indoleMFCD00005800
Database identifiers
- CAS
603-76-9- PubChem CID
- 11781
- DTXSID
DTXSID3060534- ChEMBL
CHEMBL19912- UNII
- 8H698ROJ5F
- EC Number
- 210-057-5
- Nikkaji
- J45.593H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 4.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Melting point
- 61.2 °C · 61.2°C (estimate)
- Boiling point
- 133 °C26 · 133 °C26 mm Hg(lit.)
- Density
- 1.051 g/mL · 1.051 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.606(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Soluble), DMSO (Slightly)
- form
- Liquid, May Develop Some Turbidity or Precipitate
- color
- Colorless to white
- Water Solubility
- insoluble
- Sensitive
- Light Sensitive
- BRN
- 111026 · 111026
- Henry's Law Constant
- 8.7 · 8.7×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Stability
- Light sensitive. Combustible. Incompatible with strong oxidizing agents.
- InChI
- 1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
- InChIKey
- BLRHMMGNCXNXJL-UHFFFAOYSA-N
- SMILES
- Cn1ccc2ccccc12
- LogP
- 2.72 · 2.720
- CAS DataBase Reference
- 603 · 603-76-9(CAS DataBase Reference)
- FDA UNII
- 8 H698ROJ5F · 8H698ROJ5F
- NIST Chemistry Reference
- 1 H-Indole, · 1H-Indole, 1-methyl-(603-76-9)
- EPA Substance Registry System
- 1 H-Indole, · 1H-Indole, 1-methyl- (603-76-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37/39-26
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- F
- 13 · 13
- TSCA
- TSCA listed
- HS Code
- 29339990 · 29339990
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety data
- F
- 13
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29339990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses1-Methylindole is useful for the determination of association constant for the electron-donor-acceptor complexes with 1-(2,4,6-trinitrophenyl) propan-2-one. It acts as a reactant for the preparation of polycyclic derivatives of indoles, bisindole derivatives and pharmaceutically active 2-oxo-1-pyrrolidine analogues. It is also used as a reactant for the preparation of Positron Emission Tomography (PET) imaging agents of protein kinase C (PKC) and glycogen synthase kinase-3 (GSK-3).
General Description1-Methylindole undergoes Au(III)/TPPMS-catalyzed benzylation reaction with benzhydryl and benzylic alcohols.
Upstream & downstream products
Downstream products
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