methyl 6-formyl-1H-indole-2-carboxylate
Basic information
- CAS
104291-82-9- Standard SMILES
COC(=O)c1cc2ccc(C=O)cc2[nH]1- InChIKey
VSBOYUDCWORENC-UHFFFAOYSA-N- Molecular formula
- C11H9NO3
- Average molar mass
- 203.19 g/mol
- Monoisotopic mass
- 203.05824315
Names & identifiers
- Preferred name
- methyl 6-formyl-1H-indole-2-carboxylate
- IUPAC
- methyl 6-formyl-1H-indole-2-carboxylate
- English name
- 1H-Indole-2-carboxylic acid, 6-formyl-, methyl ester
- Molecular formula
- C11H9NO3
- Molecular weight
- 203.19
Names & synonyms
104291-82-9methyl 6-formyl-1H-indole-2-carboxylate1H-Indole-2-carboxylic acid, 6-formyl-, methyl esterSCHEMBL8985809DTXSID701279324DB-417632EN300-10867226-formyl-1H-Indole-2-carboxylic acid methyl esterZ1509188825
Database identifiers
- CAS
104291-82-9- PubChem CID
- 13697693
- DTXSID
DTXSID701279324
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Melting point
- 190 · 190-191 °C(Solv: acetonitrile (75-05-8))
- Boiling point
- 404.4 · 404.4±25.0 °C(Predicted)
- Density
- 1.341 · 1.341±0.06 g/cm3(Predicted)
- pka
- 13.82 · 13.82±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Related reactions
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Compound notes
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