Ethyl 1H-indole-3-acetate
Basic information
- CAS
778-82-5- Standard SMILES
CCOC(=O)Cc1c[nH]c2ccccc12- InChIKey
HUDBDWIQSIGUDI-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Overview
Ethyl 3-indoleacetate is a member of indole-3-acetic acids.
Names & identifiers
- Preferred name
- Ethyl 1H-indole-3-acetate
- IUPAC
- ethyl 2-(1H-indol-3-yl)acetate
- English name
- Ethyl 3-indoleacetate
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
778-82-5ethyl 2-(1H-indol-3-yl)acetateIndole-3-acetic acid ethyl esterINDOLE-3-ACETIC ACID, ETHYL ESTEREthyl beta-indolylacetateAOI4KJ3VH2NSC-38002DTXSID80228422ETHYL 1H-INDOLE-3-ACETATERefChem:790961DTXCID00150913212-296-0
Show more names
IAA-OEtNSC 38002AA ethyl esterETHYL 3-INDOLACETATEEthyl 3-indolylacetateEthyl β-indolylacetate
Ethyl 3-indoleacetateEthyl indole-3-acetateEthyl indol-3-ylacetate1H-Indole-3-acetic acid, ethyl esterIAA Ethyl EsterEthyl 1H-indol-3-ylacetateMFCD00005635Ethyl .beta.-indolylacetate
Database identifiers
- CAS
778-82-5- PubChem CID
- 13067
- DTXSID
DTXSID80228422- ChEMBL
CHEMBL232508- ChEBI
CHEBI:166543- UNII
- AOI4KJ3VH2
- EC Number
- 212-296-0
- Nikkaji
- J41.021G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
Collision Cross Section
145.2 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
153.9 Ų [M+Na]+
Physicochemical properties
- Melting point
- 44 · 44-45 °C(lit.)
- Boiling point
- 164 · 164-166 °C1 mm Hg(lit.)
- Density
- 1.1255 · 1.1255 (rough estimate)
- refractive index
- 1.526 · 1.5260 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 16.7 · 16.70±0.30(Predicted)
- form
- Crystalline Powder
- color
- White
- Water Solubility
- insoluble
- BRN
- 171682 · 171682
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information1H-Indole-3-acetic acid, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- wgk
- 3
- rtecs
- NL3528000
- hs_code
- 29339900
- risk_code
- 36/37/38-21/22
- hazard_code
- Xn
- safety_code
- 36/37/39-26-24/25
Chemistry & industry
Applications
UsesReactant for preparation of:• ;Pesticides1• ;Anti-inflammatory agents2• ;Antibacterial and antifungal agents• ;Anticonvulsant agents • ;Hypotensive agents3• ;Analgesic agents4
UsesEthyl Indole-3-acetate is a compound used in the synthesis of 9H-Pyrrolo[1,2-α]Indoles via Michael Addition-Condensation with α,β-Unsaturated Ketimines.
UsesReactant for preparation of:PesticidesAnti-inflammatory agentsAntibacterial and antifungal agentsAnticonvulsant agents Hypotensive agentsAnalgesic agents
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Ethyl 3-indoleacetate is a member of indole-3-acetic acids.
Related reactions
7 records
Compound notes
Loading…