4-Methoxy-1H-indole
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Basic information
- CAS
4837-90-5- Standard SMILES
COc1cccc2[nH]ccc12- InChIKey
LUNOXNMCFPFPMO-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- 4-Methoxy-1H-indole
- IUPAC
- 4-methoxy-1H-indole
- English name
- 4-Methoxyindole
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
4-Methoxyindole4-Methoxy-1H-indoleLUNOXNMCFPFPMO-UHFFFAOYSA-DTXSID001975001HIndole, 4methoxyRefChem:524489DTXCID70119991622-799-0InChI=1/C9H9NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-6,10H,1H34837-90-51H-Indole, 4-methoxy-MFCD00009737
Show more names
AKOS JY20826194-METHOXYLINDOLEMethoxyindole,98%4-Methoxyindole>4-Methoxyindole,99%4-Methoxyindole 99%4-METHOXYINDOLE 98+%
1H-Indol-4-yl methyl ether4-methoxy-indoleIndole, 4-methoxy-CS-W008893PB19861AC-23013SY001984EN300-96752
Database identifiers
- CAS
4837-90-5- PubChem CID
- 138363
- DTXSID
DTXSID00197500- ChEMBL
CHEMBL2018155- EC Number
- 622-799-0
- Nikkaji
- J236.391G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 25 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]
Kovats Retention Index2114
Physicochemical properties
- Melting point
- 69 · 69-70 °C (lit.)
- Boiling point
- 181 · 181-183 °C/24 mmHg (lit.)
- Density
- 1.1135 · 1.1135 (rough estimate)
- refractive index
- 1.531 · 1.5310 (estimate)
- Flash point
- 181 · 181-183°C/24mm
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 50 mg/mL, · ethanol: soluble50mg/mL, clear, faintly yellow
- pka
- 17.22 · 17.22±0.30(Predicted)
- form
- Crystalline Powder and/or Chunks
- color
- White
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See 3-Methylindole.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
Chemistry & industry
Applications
Uses4-Methoxyindole is a reactant for alpha-ethyltryptamines as dual dopamine-serotonin releasers.
Upstream & downstream products
Downstream products
Related reactions
42 records
Compound notes
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