Basic information
- CAS
161958-61-8- Standard SMILES
CCOC(=O)c1c[nH]c(-c2ccccc2)c1- InChIKey
XGAUDZLAAYUFKN-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- Ethyl 5-phenyl-1H-pyrrole-3-carboxylate
- IUPAC
- ethyl 5-phenyl-1H-pyrrole-3-carboxylate
- English name
- Ethyl 5-phenyl-1H-pyrrole-3-carboxylate
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
Ethyl 5-phenyl-1H-pyrrole-3-carboxylate161958-61-8DTXSID60437196RefChem:344437DTXCID30388020MFCD04115124Ethyl5-phenyl-1H-pyrrole-3-carboxylate5-phenyl-1H-pyrrole-3-carboxylic acid ethyl esterSCHEMBL1156503XGAUDZLAAYUFKN-UHFFFAOYSA-NAKOS015909071AB19671
Show more names
Vonoprazan Fumarate Impurity 260
AS-38449DB-064427CS-0147821F2311511H-Pyrrole-3-carboxylic acid, 5-phenyl-, ethyl ester
Database identifiers
- CAS
161958-61-8- PubChem CID
- 10242379
- DTXSID
DTXSID60437196- Nikkaji
- J637.443C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 421.6 · 421.6±33.0 °C(Predicted)
- Density
- 1.148 · 1.148±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 15.37 · 15.37±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 280 · P280
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers17 total
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Related reactions
32 records
Compound notes
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