Ethyl 3-fluoro-1H-pyrrole-2-carboxylate
Basic information
- CAS
168102-05-4- Standard SMILES
CCOC(=O)c1[nH]ccc1F- InChIKey
XKAWEJUJIOUTRS-UHFFFAOYSA-N- Molecular formula
- C7H8FNO2
- Average molar mass
- 157.14 g/mol
- Monoisotopic mass
- 157.05390666
Names & identifiers
- Preferred name
- Ethyl 3-fluoro-1H-pyrrole-2-carboxylate
- IUPAC
- ethyl 3-fluoro-1H-pyrrole-2-carboxylate
- English name
- 1H-Pyrrole-2-carboxylicacid,3-fluoro-,ethylester(9CI)
- Molecular formula
- C7H8FNO2
- Molecular weight
- 157.14
Names & synonyms
Ethyl 3-fluoro-1H-pyrrole-2-carboxylate168102-05-4DTXSID70434813RefChem:1084860DTXCID70385639884-760-6ETHYL 3-FLUOROPYRROLE-2-CARBOXYLATEMFCD110426051H-Pyrrole-2-carboxylic acid, 3-fluoro-, ethyl ester3-FLUORO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER1H-Pyrrole-2-carboxylicacid,3-fluoro-,ethylester(9CI)SCHEMBL16236949
Show more names
Ethyl 3-fluoropyrrole-2-c...ethyl 3-fluoropyrrolidine-2-carboxylatePyrrole-2-carboxylicacid,3-fluoro-,ethylester1H-Pyrrole-2-carboxylicacid,3-fluoro-,ethylester(9CI) ISO 9001：2015 REACH
XKAWEJUJIOUTRS-UHFFFAOYSA-NAKOS006309937CS-W004237PB32900AC-37285DS-15235ETHYL3-FLUOROPYRROLE-2-CARBOXYLATESY016063
Database identifiers
- CAS
168102-05-4- PubChem CID
- 10057761
- DTXSID
DTXSID70434813- EC Number
- 884-760-6
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 261.1 · 261.1±25.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.79 · 13.79±0.50(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C7H8FNO2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2H2,1H3
- InChIKey
- XKAWEJUJIOUTRS-UHFFFAOYSA-N
- SMILES
- N1C=CC(F)=C1C(OCC)=O
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Warning
- Hazard statements
- 320 · H320
- Precautionary statements
- 264 · P264-P337+P313-P305+P351+P338
- HS Code
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
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS05
- Hazard statements
- H320
- Precautionary statements
- P264-P337+P313-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 3-fluoro-1H-pyrrole-2-carboxylate is a useful research chemical compound.
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Compound notes
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