Basic information
- Standard SMILES
Cc1ccc2[nH]ccc2c1- InChIKey
YPKBCLZFIYBSHK-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5-Methylindole
- IUPAC
- 5-methyl-1H-indole
- English name
- 5-Methylindole
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
5-METHYLINDOLE614-96-0DTXSID6060638KT52363RI5NSC-522562RefChem:537284DTXCID2043030210-400-95-Methyl-1H-indole1H-Indole, 5-methyl-Indole, 5-methyl-5-Methylindol
Show more names
5-METLYLINDOLEAKOS JY20829555-Methylindole>5-Methylindole,99%1H-Indole,5-methyl-
5-methyl indoleMFCD000056805-methyl-indoleNSC 522562UNII-KT52363RI55-Methylindole, 99%916979-65-2BBL011007
Database identifiers
- CAS
614-96-0- PubChem CID
- 11978
- DTXSID
DTXSID6060638- ChEMBL
CHEMBL112462- UNII
- KT52363RI5
- EC Number
- 210-400-9
- Nikkaji
- J45.591A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 15.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 60 · 60-62 °C (lit.)
- Boiling point
- 100 °C/3mm · 100°C/3mm
- Density
- 1.0202 · 1.0202
- refractive index
- 1.607 · 1.6070 (estimate)
- Flash point
- 100 °C/3mm · 100°C/3mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 17.17 · 17.17±0.30(Predicted)
- form
- Crystalline Solid
- color
- White to slightly beige
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 2228 · 2228
- InChI
- 1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
- InChIKey
- YPKBCLZFIYBSHK-UHFFFAOYSA-N
- SMILES
- Cc1ccc2[nH]ccc2c1
- LogP
- 2.68 · 2.680
- CAS DataBase Reference
- 614 · 614-96-0(CAS DataBase Reference)
- FDA UNII
- 52363 RI5 · KT52363RI5
- NIST Chemistry Reference
- 1 H-Indole, · 1H-Indole, 5-methyl-(614-96-0)
- EPA Substance Registry System
- 5 · 5-Methylindole (614-96-0)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- RIDADR
- 3335 · UN3335
- WGK Germany
- 3 · 3
- Hazard Note
- Light Sensitive/Keep Cold
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3335
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Light Sensitive/Keep Cold
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-Methylindole is used as reactant for preparation of pharmaceutically active 2-oxo-1-pyrrolidine analogues, potential anticancer immunomodulators, IL2-inducible T-cell kinase (ITK) inhibitors and CRTh2 antagonists.
Uses5-Methylindole is used in the synthesis of novel protein kinase inhibitors.
General DescriptionThe binding of 5-methylindole (inducer) to the Escherichia coli trp repressor has been studied. The mass analyzed threshold ionization spectra of jetcooled 5-methylindole (5MI) has also been studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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